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

C89H129N28O51P7S4 — CID 177275758

IUPAC[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate
SMILESCOCCOC1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(OCCOC)[C@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(OCCOC)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(O)(=S)OC)[C@@H](COP(=O)(O)O[C@@H]2C(OCCOC)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@@H]2C(OCCOC)[C@H](n3cc(C)c(N)nc3=O)O[C@@H]2COP(O)(=S)O[C@@H]2C(OCCOC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2CO)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C89H129N28O51P7S4/c1-39-24-112(87(123)102-67(39)90)78-62(144-18-12-137-5)56(163-171(130,131)151-31-47-59(65(147-21-15-140-8)82(160-47)116-37-100-53-72(116)105-85(94)108-76(53)121)167-175(135,179)154-33-49-60(66(148-22-16-141-9)83(161-49)117-38-101-54-73(117)106-86(95)109-77(54)122)168-173(133,177)152-28-44-42(162-172(132,176)142-10)23-50(155-44)111-26-41(3)74(119)110-89(111)125)45(157-78)29-149-169(126,127)164-57-46(159-80(64(57)146-20-14-139-7)114-35-98-51-69(92)96-34-97-70(51)114)30-150-170(128,129)165-58-48(158-79(63(58)145-19-13-138-6)113-25-40(2)68(91)103-88(113)124)32-153-174(134,178)166-55-43(27-118)156-81(61(55)143-17-11-136-4)115-36-99-52-71(115)104-84(93)107-75(52)120/h24-26,34-38,42-50,55-66,78-83,118H,11-23,27-33H2,1-10H3,(H,126,127)(H,128,129)(H,130,131)(H,132,176)(H,133,177)(H,134,178)(H,135,179)(H2,90,102,123)(H2,91,103,124)(H2,92,96,97)(H,110,119,125)(H3,93,104,107,120)(H3,94,105,108,121)(H3,95,106,109,122)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,55+,56+,57+,58+,59+,60+,61?,62?,63?,64?,65?,66?,78-,79-,80-,81-,82-,83-,172?,173?,174?,175?/m1/s1
InChIKeyPXEWHJUNCDMMIT-NJNIXRHGSA-N
MW2752.24 g/mol
LogP-3.01
Rot. Bonds65

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

[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 177275758) has the molecular formula C89H129N28O51P7S4 and a molecular weight of 2752.24 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID177275758
Molecular FormulaC89H129N28O51P7S4
Molecular Weight2752.24 g/mol
Exact Mass2750.54
IUPAC Name[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate
SMILESCOCCOC1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(OCCOC)[C@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(OCCOC)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(O)(=S)OC)[C@@H](COP(=O)(O)O[C@@H]2C(OCCOC)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@@H]2C(OCCOC)[C@H](n3cc(C)c(N)nc3=O)O[C@@H]2COP(O)(=S)O[C@@H]2C(OCCOC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2CO)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C89H129N28O51P7S4/c1-39-24-112(87(123)102-67(39)90)78-62(144-18-12-137-5)56(163-171(130,131)151-31-47-59(65(147-21-15-140-8)82(160-47)116-37-100-53-72(116)105-85(94)108-76(53)121)167-175(135,179)154-33-49-60(66(148-22-16-141-9)83(161-49)117-38-101-54-73(117)106-86(95)109-77(54)122)168-173(133,177)152-28-44-42(162-172(132,176)142-10)23-50(155-44)111-26-41(3)74(119)110-89(111)125)45(157-78)29-149-169(126,127)164-57-46(159-80(64(57)146-20-14-139-7)114-35-98-51-69(92)96-34-97-70(51)114)30-150-170(128,129)165-58-48(158-79(63(58)145-19-13-138-6)113-25-40(2)68(91)103-88(113)124)32-153-174(134,178)166-55-43(27-118)156-81(61(55)143-17-11-136-4)115-36-99-52-71(115)104-84(93)107-75(52)120/h24-26,34-38,42-50,55-66,78-83,118H,11-23,27-33H2,1-10H3,(H,126,127)(H,128,129)(H,130,131)(H,132,176)(H,133,177)(H,134,178)(H,135,179)(H2,90,102,123)(H2,91,103,124)(H2,92,96,97)(H,110,119,125)(H3,93,104,107,120)(H3,94,105,108,121)(H3,95,106,109,122)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,55+,56+,57+,58+,59+,60+,61?,62?,63?,64?,65?,66?,78-,79-,80-,81-,82-,83-,172?,173?,174?,175?/m1/s1
InChIKeyPXEWHJUNCDMMIT-NJNIXRHGSA-N
XLogP-3.01
TPSA1029.55 Ų
H-Bond Donors18
H-Bond Acceptors72
Rotatable Bonds65
Heavy Atoms179
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002752.24
LogP ≤ 5-3.01
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1072

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate (CID 177275758) is [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate is COCCOC1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(OCCOC)[C@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(OCCOC)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(O)(=S)OC)[C@@H](COP(=O)(O)O[C@@H]2C(OCCOC)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@@H]2C(OCCOC)[C@H](n3cc(C)c(N)nc3=O)O[C@@H]2COP(O)(=S)O[C@@H]2C(OCCOC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2CO)O[C@H]1n1cc(C)c(N)nc1=O.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is PXEWHJUNCDMMIT-NJNIXRHGSA-N. The full InChI is InChI=1S/C89H129N28O51P7S4/c1-39-24-112(87(123)102-67(39)90)78-62(144-18-12-137-5)56(163-171(130,131)151-31-47-59(65(147-21-15-140-8)82(160-47)116-37-100-53-72(116)105-85(94)108-76(53)121)167-175(135,179)154-33-49-60(66(148-22-16-141-9)83(161-49)117-38-101-54-73(117)106-86(95)109-77(54)122)168-173(133,177)152-28-44-42(162-172(132,176)142-10)23-50(155-44)111-26-41(3)74(119)110-89(111)125)45(157-78)29-149-169(126,127)164-57-46(159-80(64(57)146-20-14-139-7)114-35-98-51-69(92)96-34-97-70(51)114)30-150-170(128,129)165-58-48(158-79(63(58)145-19-13-138-6)113-25-40(2)68(91)103-88(113)124)32-153-174(134,178)166-55-43(27-118)156-81(61(55)143-17-11-136-4)115-36-99-52-71(115)104-84(93)107-75(52)120/h24-26,34-38,42-50,55-66,78-83,118H,11-23,27-33H2,1-10H3,(H,126,127)(H,128,129)(H,130,131)(H,132,176)(H,133,177)(H,134,178)(H,135,179)(H2,90,102,123)(H2,91,103,124)(H2,92,96,97)(H,110,119,125)(H3,93,104,107,120)(H3,94,105,108,121)(H3,95,106,109,122)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,55+,56+,57+,58+,59+,60+,61?,62?,63?,64?,65?,66?,78-,79-,80-,81-,82-,83-,172?,173?,174?,175?/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?
[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 2752.24 g/mol, XLogP of -3.01, 65 rotatable bonds, 18 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 177275758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).