[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,5R)-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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

C83H118N25O47P7S4 — CID 153453326

IUPAC[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,5R)-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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCOCCO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2OP(O)(=S)OC)[C@@H](COP(=O)(O)OC2[C@@H](COP(=O)(O)OC3[C@@H](COP(O)(=S)OC4[C@@H](CO)O[C@@H](n5cc(C)c(N)nc5=O)[C@H]4OCCOC)O[C@@H](n4cc(C)c(=O)[nH]c4=O)[C@H]3OCCOC)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H]2OCCOC)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C83H118N25O47P7S4/c1-37-21-103(80(113)96-65(37)84)75-61(132-14-10-127-5)57(44(25-109)145-75)155-162(126,166)141-31-50-60(63(134-16-12-129-7)77(147-50)105-24-40(4)73(111)101-83(105)116)154-158(121,122)138-30-49-59(64(135-17-13-130-8)78(148-49)108-36-95-56-71(108)98-79(88)99-74(56)112)153-157(119,120)137-29-48-58(62(133-15-11-128-6)76(146-48)104-22-38(2)66(85)97-81(104)114)152-156(117,118)136-26-45-42(18-51(142-45)102-23-39(3)72(110)100-82(102)115)150-160(124,164)140-28-47-43(20-53(144-47)107-35-94-55-68(87)90-33-92-70(55)107)151-161(125,165)139-27-46-41(149-159(123,163)131-9)19-52(143-46)106-34-93-54-67(86)89-32-91-69(54)106/h21-24,32-36,41-53,57-64,75-78,109H,10-20,25-31H2,1-9H3,(H,117,118)(H,119,120)(H,121,122)(H,123,163)(H,124,164)(H,125,165)(H,126,166)(H2,84,96,113)(H2,85,97,114)(H2,86,89,91)(H2,87,90,92)(H,100,110,115)(H,101,111,116)(H3,88,98,99,112)/t41?,42?,43?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57?,58?,59?,60?,61+,62+,63+,64+,75-,76-,77-,78-,159?,160?,161?,162?/m1/s1
InChIKeyYWLPCHSAPJFZMP-OZNPRVICSA-N
MW2563.07 g/mol
LogP-2.26
Rot. Bonds57

About [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,5R)-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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,5R)-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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 153453326) has the molecular formula C83H118N25O47P7S4 and a molecular weight of 2563.07 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,5R)-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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,5R)-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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID153453326
Molecular FormulaC83H118N25O47P7S4
Molecular Weight2563.07 g/mol
Exact Mass2561.47
IUPAC Name[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,5R)-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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCOCCO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2OP(O)(=S)OC)[C@@H](COP(=O)(O)OC2[C@@H](COP(=O)(O)OC3[C@@H](COP(O)(=S)OC4[C@@H](CO)O[C@@H](n5cc(C)c(N)nc5=O)[C@H]4OCCOC)O[C@@H](n4cc(C)c(=O)[nH]c4=O)[C@H]3OCCOC)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H]2OCCOC)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C83H118N25O47P7S4/c1-37-21-103(80(113)96-65(37)84)75-61(132-14-10-127-5)57(44(25-109)145-75)155-162(126,166)141-31-50-60(63(134-16-12-129-7)77(147-50)105-24-40(4)73(111)101-83(105)116)154-158(121,122)138-30-49-59(64(135-17-13-130-8)78(148-49)108-36-95-56-71(108)98-79(88)99-74(56)112)153-157(119,120)137-29-48-58(62(133-15-11-128-6)76(146-48)104-22-38(2)66(85)97-81(104)114)152-156(117,118)136-26-45-42(18-51(142-45)102-23-39(3)72(110)100-82(102)115)150-160(124,164)140-28-47-43(20-53(144-47)107-35-94-55-68(87)90-33-92-70(55)107)151-161(125,165)139-27-46-41(149-159(123,163)131-9)19-52(143-46)106-34-93-54-67(86)89-32-91-69(54)106/h21-24,32-36,41-53,57-64,75-78,109H,10-20,25-31H2,1-9H3,(H,117,118)(H,119,120)(H,121,122)(H,123,163)(H,124,164)(H,125,165)(H,126,166)(H2,84,96,113)(H2,85,97,114)(H2,86,89,91)(H2,87,90,92)(H,100,110,115)(H,101,111,116)(H3,88,98,99,112)/t41?,42?,43?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57?,58?,59?,60?,61+,62+,63+,64+,75-,76-,77-,78-,159?,160?,161?,162?/m1/s1
InChIKeyYWLPCHSAPJFZMP-OZNPRVICSA-N
XLogP-2.26
TPSA941.09 Ų
H-Bond Donors16
H-Bond Acceptors66
Rotatable Bonds57
Heavy Atoms166
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002563.07
LogP ≤ 5-2.26
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1066

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,5R)-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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,5R)-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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,5R)-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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 153453326) is [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,5R)-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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,5R)-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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,5R)-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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is COCCO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2OP(O)(=S)OC)[C@@H](COP(=O)(O)OC2[C@@H](COP(=O)(O)OC3[C@@H](COP(O)(=S)OC4[C@@H](CO)O[C@@H](n5cc(C)c(N)nc5=O)[C@H]4OCCOC)O[C@@H](n4cc(C)c(=O)[nH]c4=O)[C@H]3OCCOC)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H]2OCCOC)O[C@H]1n1cc(C)c(N)nc1=O.
What is the InChIKey of [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,5R)-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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is YWLPCHSAPJFZMP-OZNPRVICSA-N. The full InChI is InChI=1S/C83H118N25O47P7S4/c1-37-21-103(80(113)96-65(37)84)75-61(132-14-10-127-5)57(44(25-109)145-75)155-162(126,166)141-31-50-60(63(134-16-12-129-7)77(147-50)105-24-40(4)73(111)101-83(105)116)154-158(121,122)138-30-49-59(64(135-17-13-130-8)78(148-49)108-36-95-56-71(108)98-79(88)99-74(56)112)153-157(119,120)137-29-48-58(62(133-15-11-128-6)76(146-48)104-22-38(2)66(85)97-81(104)114)152-156(117,118)136-26-45-42(18-51(142-45)102-23-39(3)72(110)100-82(102)115)150-160(124,164)140-28-47-43(20-53(144-47)107-35-94-55-68(87)90-33-92-70(55)107)151-161(125,165)139-27-46-41(149-159(123,163)131-9)19-52(143-46)106-34-93-54-67(86)89-32-91-69(54)106/h21-24,32-36,41-53,57-64,75-78,109H,10-20,25-31H2,1-9H3,(H,117,118)(H,119,120)(H,121,122)(H,123,163)(H,124,164)(H,125,165)(H,126,166)(H2,84,96,113)(H2,85,97,114)(H2,86,89,91)(H2,87,90,92)(H,100,110,115)(H,101,111,116)(H3,88,98,99,112)/t41?,42?,43?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57?,58?,59?,60?,61+,62+,63+,64+,75-,76-,77-,78-,159?,160?,161?,162?/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,5R)-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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,5R)-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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 2563.07 g/mol, XLogP of -2.26, 57 rotatable bonds, 16 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,5R)-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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 153453326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).