[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[3,4-dihydroxy-5-(7-methylpurin-9-ium-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C42H54N19O29P5S — CID 174140925

About [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[3,4-dihydroxy-5-(7-methylpurin-9-ium-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[3,4-dihydroxy-5-(7-methylpurin-9-ium-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 174140925) has the molecular formula C42H54N19O29P5S and a molecular weight of 1475.93 g/mol. Its IUPAC name is [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[3,4-dihydroxy-5-(7-methylpurin-9-ium-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[3,4-dihydroxy-5-(7-methylpurin-9-ium-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 174140925
• Molecular Formula: C42H54N19O29P5S
• Molecular Weight: 1475.93 g/mol
• Exact Mass: 1475.17
• IUPAC Name: [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[3,4-dihydroxy-5-(7-methylpurin-9-ium-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: COC1C(OP([O-])(=S)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O)C2OP(=O)(O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC([n+]3cn(C)c4cncnc43)C(O)C2O)OC1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C42H54N19O29P5S/c1-57-13-61(31-14(57)3-46-8-48-31)38-25(65)23(63)16(84-38)5-80-92(71,72)89-94(75,76)90-93(73,74)81-6-18-28(29(78-2)40(86-18)58-10-50-19-30(43)47-9-49-32(19)58)88-95(77,96)82-7-17-27(26(66)39(85-17)60-12-52-21-34(60)54-42(45)56-36(21)68)87-91(69,70)79-4-15-22(62)24(64)37(83-15)59-11-51-20-33(59)53-41(44)55-35(20)67/h3,8-13,15-18,22-29,37-40,62-66H,4-7H2,1-2H3,(H12-,43,44,45,47,49,53,54,55,56,67,68,69,70,71,72,73,74,75,76,77,96)
• InChIKey: SZTDYUYAMOOEFA-UHFFFAOYSA-N
• XLogP: -5.63
• TPSA: 676.79 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 42
• Rotatable Bonds: 25
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1475.93
LogP ≤ 5	-5.63
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[3,4-dihydroxy-5-(7-methylpurin-9-ium-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[3,4-dihydroxy-5-(7-methylpurin-9-ium-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 174140925) is [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[3,4-dihydroxy-5-(7-methylpurin-9-ium-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[3,4-dihydroxy-5-(7-methylpurin-9-ium-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[3,4-dihydroxy-5-(7-methylpurin-9-ium-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is COC1C(OP([O-])(=S)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O)C2OP(=O)(O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC([n+]3cn(C)c4cncnc43)C(O)C2O)OC1n1cnc2c(N)ncnc21.

What is the InChIKey of [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[3,4-dihydroxy-5-(7-methylpurin-9-ium-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is SZTDYUYAMOOEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N19O29P5S/c1-57-13-61(31-14(57)3-46-8-48-31)38-25(65)23(63)16(84-38)5-80-92(71,72)89-94(75,76)90-93(73,74)81-6-18-28(29(78-2)40(86-18)58-10-50-19-30(43)47-9-49-32(19)58)88-95(77,96)82-7-17-27(26(66)39(85-17)60-12-52-21-34(60)54-42(45)56-36(21)68)87-91(69,70)79-4-15-22(62)24(64)37(83-15)59-11-51-20-33(59)53-41(44)55-35(20)67/h3,8-13,15-18,22-29,37-40,62-66H,4-7H2,1-2H3,(H12-,43,44,45,47,49,53,54,55,56,67,68,69,70,71,72,73,74,75,76,77,96).

What are the key properties of [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[3,4-dihydroxy-5-(7-methylpurin-9-ium-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[3,4-dihydroxy-5-(7-methylpurin-9-ium-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1475.93 g/mol, XLogP of -5.63, 25 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[3,4-dihydroxy-5-(7-methylpurin-9-ium-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 174140925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).