octasodium;N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide;[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1S,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-ethyl-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl] [(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[hydroxy(methoxy)phosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate

C186H278N40Na8O71P8S5+8 — CID 159859554

IUPACoctasodium;N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide;[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1S,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-ethyl-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl] [(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[hydroxy(methoxy)phosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate
SMILESCC[C@@H]1CC(O)CN1C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O.CC[C@]12O[C@@H](n3cnc4c(=O)[nH]c(N)cc43)C(C[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3ccc(N)nc3=O)C(C[C@H]1C)[C@H]2OP(=O)(S)OC[C@]12O[C@@H](n3ccc(=O)[nH]c3=O)C(C[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3cnc4c(=O)[nH]c(N)cc43)C(C[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3ccc(N)nc3=O)C(C[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3cnc4c(N)ncnc43)C(C[C@H]1C)[C@H]2OP(=O)(O)OC[C@]12O[C@@H](n3cnc4c(N)ncnc43)C(C[C@H]1C)[C@H]2OP(=O)(O)OC[C@]12O[C@@H](n3cnc4c(N)ncnc43)C(C[C@H]1C)[C@H]2OP(=O)(O)OC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C105H135N31O41P8S5.C81H143N9O30.8Na/c1-11-98-43(2)18-51(90(162-98)132-38-119-66-59(132)26-63(108)124-85(66)138)71(98)173-181(149,186)158-31-102-47(6)22-55(87(163-102)129-15-12-61(106)126-95(129)140)75(102)175-183(151,188)159-33-104-49(8)24-57(89(165-104)131-17-14-65(137)128-97(131)142)77(104)176-184(152,189)161-34-105-50(9)25-58(91(166-105)133-39-120-67-60(133)27-64(109)125-86(67)139)78(105)177-185(153,190)160-32-103-48(7)23-56(88(164-103)130-16-13-62(107)127-96(130)141)76(103)174-182(150,187)157-30-101-46(5)21-54(94(169-101)136-42-123-70-81(112)115-37-118-84(70)136)74(101)172-180(147,148)156-29-100-45(4)20-53(93(168-100)135-41-122-69-80(111)114-36-117-83(69)135)73(100)171-179(145,146)155-28-99-44(3)19-52(72(99)170-178(143,144)154-10)92(167-99)134-40-121-68-79(110)113-35-116-82(68)134;1-5-56-45-59(99)46-90(56)68(105)31-16-11-9-7-6-8-10-15-30-67(104)89-81(50-112-42-32-58(98)26-14-12-13-25-57(97)27-17-20-39-115-78-69(86-53(2)94)75(109)72(106)60(47-91)118-78,51-113-43-33-65(102)84-37-23-35-82-63(100)28-18-21-40-116-79-70(87-54(3)95)76(110)73(107)61(48-92)119-79)52-114-44-34-66(103)85-38-24-36-83-64(101)29-19-22-41-117-80-71(88-55(4)96)77(111)74(108)62(49-93)120-80;;;;;;;;/h12-17,26-27,35-58,71-78,87-94H,11,18-25,28-34H2,1-10H3,(H,143,144)(H,145,146)(H,147,148)(H,149,186)(H,150,187)(H,151,188)(H,152,189)(H,153,190)(H2,106,126,140)(H2,107,127,141)(H3,108,124,138)(H3,109,125,139)(H2,110,113,116)(H2,111,114,117)(H2,112,115,118)(H,128,137,142);56,59-62,69-80,91-93,99,106-111H,5-52H2,1-4H3,(H,82,100)(H,83,101)(H,84,102)(H,85,103)(H,86,94)(H,87,95)(H,88,96)(H,89,104);;;;;;;;/q;;8*+1/t43-,44-,45-,46-,47-,48-,49-,50-,51?,52?,53?,54?,55?,56?,57?,58?,71-,72-,73-,74-,75-,76-,77-,78-,87-,88-,89-,90-,91-,92-,93-,94-,98+,99+,100+,101+,102+,103+,104+,105+,181?,182?,183?,184?,185?;56-,59?,60-,61-,62-,69?,70?,71?,72+,73+,74+,75-,76-,77-,78-,79-,80?,81?;;;;;;;;/m11......../s1
InChIKeyDFVBTMUXGAEZCT-KFMKUZTISA-N
MW4802.53 g/mol
LogP-18.94
Rot. Bonds113

About octasodium;N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide;[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1S,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-ethyl-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl] [(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[hydroxy(methoxy)phosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate

octasodium;N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide;[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1S,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-ethyl-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl] [(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[hydroxy(methoxy)phosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate (PubChem CID 159859554) has the molecular formula C186H278N40Na8O71P8S5+8 and a molecular weight of 4802.53 g/mol. Its IUPAC name is octasodium;N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide;[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1S,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-ethyl-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl] [(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[hydroxy(methoxy)phosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Nameoctasodium;N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide;[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1S,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-ethyl-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl] [(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[hydroxy(methoxy)phosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate
PubChem CID159859554
Molecular FormulaC186H278N40Na8O71P8S5+8
Molecular Weight4802.53 g/mol
Exact Mass4799.50
IUPAC Nameoctasodium;N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide;[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1S,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-ethyl-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl] [(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[hydroxy(methoxy)phosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate
SMILESCC[C@@H]1CC(O)CN1C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O.CC[C@]12O[C@@H](n3cnc4c(=O)[nH]c(N)cc43)C(C[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3ccc(N)nc3=O)C(C[C@H]1C)[C@H]2OP(=O)(S)OC[C@]12O[C@@H](n3ccc(=O)[nH]c3=O)C(C[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3cnc4c(=O)[nH]c(N)cc43)C(C[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3ccc(N)nc3=O)C(C[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3cnc4c(N)ncnc43)C(C[C@H]1C)[C@H]2OP(=O)(O)OC[C@]12O[C@@H](n3cnc4c(N)ncnc43)C(C[C@H]1C)[C@H]2OP(=O)(O)OC[C@]12O[C@@H](n3cnc4c(N)ncnc43)C(C[C@H]1C)[C@H]2OP(=O)(O)OC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C105H135N31O41P8S5.C81H143N9O30.8Na/c1-11-98-43(2)18-51(90(162-98)132-38-119-66-59(132)26-63(108)124-85(66)138)71(98)173-181(149,186)158-31-102-47(6)22-55(87(163-102)129-15-12-61(106)126-95(129)140)75(102)175-183(151,188)159-33-104-49(8)24-57(89(165-104)131-17-14-65(137)128-97(131)142)77(104)176-184(152,189)161-34-105-50(9)25-58(91(166-105)133-39-120-67-60(133)27-64(109)125-86(67)139)78(105)177-185(153,190)160-32-103-48(7)23-56(88(164-103)130-16-13-62(107)127-96(130)141)76(103)174-182(150,187)157-30-101-46(5)21-54(94(169-101)136-42-123-70-81(112)115-37-118-84(70)136)74(101)172-180(147,148)156-29-100-45(4)20-53(93(168-100)135-41-122-69-80(111)114-36-117-83(69)135)73(100)171-179(145,146)155-28-99-44(3)19-52(72(99)170-178(143,144)154-10)92(167-99)134-40-121-68-79(110)113-35-116-82(68)134;1-5-56-45-59(99)46-90(56)68(105)31-16-11-9-7-6-8-10-15-30-67(104)89-81(50-112-42-32-58(98)26-14-12-13-25-57(97)27-17-20-39-115-78-69(86-53(2)94)75(109)72(106)60(47-91)118-78,51-113-43-33-65(102)84-37-23-35-82-63(100)28-18-21-40-116-79-70(87-54(3)95)76(110)73(107)61(48-92)119-79)52-114-44-34-66(103)85-38-24-36-83-64(101)29-19-22-41-117-80-71(88-55(4)96)77(111)74(108)62(49-93)120-80;;;;;;;;/h12-17,26-27,35-58,71-78,87-94H,11,18-25,28-34H2,1-10H3,(H,143,144)(H,145,146)(H,147,148)(H,149,186)(H,150,187)(H,151,188)(H,152,189)(H,153,190)(H2,106,126,140)(H2,107,127,141)(H3,108,124,138)(H3,109,125,139)(H2,110,113,116)(H2,111,114,117)(H2,112,115,118)(H,128,137,142);56,59-62,69-80,91-93,99,106-111H,5-52H2,1-4H3,(H,82,100)(H,83,101)(H,84,102)(H,85,103)(H,86,94)(H,87,95)(H,88,96)(H,89,104);;;;;;;;/q;;8*+1/t43-,44-,45-,46-,47-,48-,49-,50-,51?,52?,53?,54?,55?,56?,57?,58?,71-,72-,73-,74-,75-,76-,77-,78-,87-,88-,89-,90-,91-,92-,93-,94-,98+,99+,100+,101+,102+,103+,104+,105+,181?,182?,183?,184?,185?;56-,59?,60-,61-,62-,69?,70?,71?,72+,73+,74+,75-,76-,77-,78-,79-,80?,81?;;;;;;;;/m11......../s1
InChIKeyDFVBTMUXGAEZCT-KFMKUZTISA-N
XLogP-18.94
TPSA1542.97 Ų
H-Bond Donors36
H-Bond Acceptors96
Rotatable Bonds113
Heavy Atoms318
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004802.53
LogP ≤ 5-18.94
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1096

Analyze octasodium;N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide;[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1S,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-ethyl-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl] [(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[hydroxy(methoxy)phosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1S,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-ethyl-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl] [(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[hydroxy(methoxy)phosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate
CID 118880994
[(2R,3S,5R)-3-[[(2S,4R)-1-[10-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;ethane
CID 162154270
[(2R,3S,5R)-3-[[(2S,4R)-1-[10-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphate;[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2S,4R)-4-hydroxy-1-[10-[[1-(13-hydroxy-3,9-dioxotridecoxy)-2-[[3-[(9-hydroxy-5-oxononyl)amino]-3-oxopropoxy]methyl]-3-[7-(5-hydroxypentanoylamino)-3-oxoheptoxy]propan-2-yl]amino]-10-oxodecanoyl]pyrrolidin-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate;[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate;methanol
CID 158767352
[(1S,3R,4S,6S)-7-[[(1S,3R,4S,6S)-7-[[(1S,3R,4S,6S)-7-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-[[5-[[1,3-bis[3-[3-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate
CID 140937363
[(1S,3R,4S,6S)-7-[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(1S,3R,4S,6S)-7-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(2-amino-6-oxo-1H-purin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-[[5-[[1,3-bis[3-[3-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate
CID 164934165
[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl 6-[[5-[[1,3-bis[3-[3-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate
CID 164845035
N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide
CID 159859555
[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 6-[[5-[[1,3-bis[3-[3-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate
CID 140794599
[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [[4-[[1,3-bis[3-[3-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoyl]amino]methyl hydrogen phosphate
CID 168740897
[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[6-[[5-[[1,3-bis[3-[3-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-oxidophosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)-3-[[(2S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate
CID 140696400
[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-dihydroxyphosphinothioyloxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 6-[[5-[[1,3-bis[3-[3-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate
CID 140915927
6-[[5-[[1-[3-[3-[(1R,3R,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypropylamino]-3-oxopropoxy]-3-[3-[3-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-3-dihydroxyphosphinothioyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate
CID 140708384

Frequently Asked Questions

What is the IUPAC name of octasodium;N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide;[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1S,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-ethyl-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl] [(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[hydroxy(methoxy)phosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate?
The IUPAC name of octasodium;N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide;[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1S,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-ethyl-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl] [(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[hydroxy(methoxy)phosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate (CID 159859554) is octasodium;N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide;[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1S,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-ethyl-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl] [(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[hydroxy(methoxy)phosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate.
What is the SMILES notation for octasodium;N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide;[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1S,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-ethyl-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl] [(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[hydroxy(methoxy)phosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate?
The canonical SMILES for octasodium;N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide;[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1S,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-ethyl-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl] [(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[hydroxy(methoxy)phosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate is CC[C@@H]1CC(O)CN1C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O.CC[C@]12O[C@@H](n3cnc4c(=O)[nH]c(N)cc43)C(C[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3ccc(N)nc3=O)C(C[C@H]1C)[C@H]2OP(=O)(S)OC[C@]12O[C@@H](n3ccc(=O)[nH]c3=O)C(C[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3cnc4c(=O)[nH]c(N)cc43)C(C[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3ccc(N)nc3=O)C(C[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3cnc4c(N)ncnc43)C(C[C@H]1C)[C@H]2OP(=O)(O)OC[C@]12O[C@@H](n3cnc4c(N)ncnc43)C(C[C@H]1C)[C@H]2OP(=O)(O)OC[C@]12O[C@@H](n3cnc4c(N)ncnc43)C(C[C@H]1C)[C@H]2OP(=O)(O)OC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octasodium;N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide;[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1S,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-ethyl-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl] [(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[hydroxy(methoxy)phosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate?
The InChIKey is DFVBTMUXGAEZCT-KFMKUZTISA-N. The full InChI is InChI=1S/C105H135N31O41P8S5.C81H143N9O30.8Na/c1-11-98-43(2)18-51(90(162-98)132-38-119-66-59(132)26-63(108)124-85(66)138)71(98)173-181(149,186)158-31-102-47(6)22-55(87(163-102)129-15-12-61(106)126-95(129)140)75(102)175-183(151,188)159-33-104-49(8)24-57(89(165-104)131-17-14-65(137)128-97(131)142)77(104)176-184(152,189)161-34-105-50(9)25-58(91(166-105)133-39-120-67-60(133)27-64(109)125-86(67)139)78(105)177-185(153,190)160-32-103-48(7)23-56(88(164-103)130-16-13-62(107)127-96(130)141)76(103)174-182(150,187)157-30-101-46(5)21-54(94(169-101)136-42-123-70-81(112)115-37-118-84(70)136)74(101)172-180(147,148)156-29-100-45(4)20-53(93(168-100)135-41-122-69-80(111)114-36-117-83(69)135)73(100)171-179(145,146)155-28-99-44(3)19-52(72(99)170-178(143,144)154-10)92(167-99)134-40-121-68-79(110)113-35-116-82(68)134;1-5-56-45-59(99)46-90(56)68(105)31-16-11-9-7-6-8-10-15-30-67(104)89-81(50-112-42-32-58(98)26-14-12-13-25-57(97)27-17-20-39-115-78-69(86-53(2)94)75(109)72(106)60(47-91)118-78,51-113-43-33-65(102)84-37-23-35-82-63(100)28-18-21-40-116-79-70(87-54(3)95)76(110)73(107)61(48-92)119-79)52-114-44-34-66(103)85-38-24-36-83-64(101)29-19-22-41-117-80-71(88-55(4)96)77(111)74(108)62(49-93)120-80;;;;;;;;/h12-17,26-27,35-58,71-78,87-94H,11,18-25,28-34H2,1-10H3,(H,143,144)(H,145,146)(H,147,148)(H,149,186)(H,150,187)(H,151,188)(H,152,189)(H,153,190)(H2,106,126,140)(H2,107,127,141)(H3,108,124,138)(H3,109,125,139)(H2,110,113,116)(H2,111,114,117)(H2,112,115,118)(H,128,137,142);56,59-62,69-80,91-93,99,106-111H,5-52H2,1-4H3,(H,82,100)(H,83,101)(H,84,102)(H,85,103)(H,86,94)(H,87,95)(H,88,96)(H,89,104);;;;;;;;/q;;8*+1/t43-,44-,45-,46-,47-,48-,49-,50-,51?,52?,53?,54?,55?,56?,57?,58?,71-,72-,73-,74-,75-,76-,77-,78-,87-,88-,89-,90-,91-,92-,93-,94-,98+,99+,100+,101+,102+,103+,104+,105+,181?,182?,183?,184?,185?;56-,59?,60-,61-,62-,69?,70?,71?,72+,73+,74+,75-,76-,77-,78-,79-,80?,81?;;;;;;;;/m11......../s1.
What are the key properties of octasodium;N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide;[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1S,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-ethyl-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl] [(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[hydroxy(methoxy)phosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate?
octasodium;N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide;[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1S,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-ethyl-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl] [(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[hydroxy(methoxy)phosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate has a molecular weight of 4802.53 g/mol, XLogP of -18.94, 113 rotatable bonds, 36 hydrogen bond donors, and 96 hydrogen bond acceptors.
Where does this data come from?
All data for octasodium;N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide;[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-[[[(1R,3R,6R,7R)-1-[[[(1R,3R,6R,7R)-1-[[[(1S,3R,6R,7R)-3-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-1-ethyl-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(4-amino-2-oxopyrimidin-1-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2-oxabicyclo[2.2.1]heptan-7-yl] [(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-[hydroxy(methoxy)phosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 159859554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).