[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C42H54N19O30P5S — CID 174140930

About [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 174140930) has the molecular formula C42H54N19O30P5S and a molecular weight of 1491.93 g/mol. Its IUPAC name is [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 174140930
• Molecular Formula: C42H54N19O30P5S
• Molecular Weight: 1491.93 g/mol
• Exact Mass: 1491.17
• IUPAC Name: [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[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-4-methoxy-5-purin-9-yloxolan-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)c4c(=O)[nH]c(N)nc43)C(O)C2O)OC1n1cnc2cncnc21
• InChI: InChI=1S/C42H54N19O30P5S/c1-57-12-61(32-20(57)35(69)56-42(45)53-32)37-24(65)22(63)15(85-37)5-81-93(72,73)90-95(76,77)91-94(74,75)82-6-17-27(28(79-2)39(87-17)58-9-48-13-3-46-8-47-29(13)58)89-96(78,97)83-7-16-26(25(66)38(86-16)60-11-50-19-31(60)52-41(44)55-34(19)68)88-92(70,71)80-4-14-21(62)23(64)36(84-14)59-10-49-18-30(59)51-40(43)54-33(18)67/h3,8-12,14-17,21-28,36-39,62-66H,4-7H2,1-2H3,(H13-,43,44,45,51,52,53,54,55,56,67,68,69,70,71,72,73,74,75,76,77,78,97)
• InChIKey: IHOHXHKKJQQDQS-UHFFFAOYSA-N
• XLogP: -6.33
• TPSA: 696.76 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 42
• Rotatable Bonds: 25
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.93
LogP ≤ 5	-6.33
H-Bond Donors ≤ 5	15
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 [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 174140930) is [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[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-4-methoxy-5-purin-9-yloxolan-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)c4c(=O)[nH]c(N)nc43)C(O)C2O)OC1n1cnc2cncnc21.

What is the InChIKey of [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is IHOHXHKKJQQDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N19O30P5S/c1-57-12-61(32-20(57)35(69)56-42(45)53-32)37-24(65)22(63)15(85-37)5-81-93(72,73)90-95(76,77)91-94(74,75)82-6-17-27(28(79-2)39(87-17)58-9-48-13-3-46-8-47-29(13)58)89-96(78,97)83-7-16-26(25(66)38(86-16)60-11-50-19-31(60)52-41(44)55-34(19)68)88-92(70,71)80-4-14-21(62)23(64)36(84-14)59-10-49-18-30(59)51-40(43)54-33(18)67/h3,8-12,14-17,21-28,36-39,62-66H,4-7H2,1-2H3,(H13-,43,44,45,51,52,53,54,55,56,67,68,69,70,71,72,73,74,75,76,77,78,97).

What are the key properties of [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1491.93 g/mol, XLogP of -6.33, 25 rotatable bonds, 15 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 174140930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).