[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphinothioyl] phosphate

C32H40N15O21P4S3-3 — CID 169300043

About [5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphinothioyl] phosphate

[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphinothioyl] phosphate (PubChem CID 169300043) has the molecular formula C32H40N15O21P4S3-3 and a molecular weight of 1190.85 g/mol. Its IUPAC name is [5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphinothioyl] phosphate.

Molecular Properties

• Compound Name: [5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphinothioyl] phosphate
• PubChem CID: 169300043
• Molecular Formula: C32H40N15O21P4S3-3
• Molecular Weight: 1190.85 g/mol
• Exact Mass: 1190.07
• IUPAC Name: [5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphinothioyl] phosphate
• SMILES: COC1C(OP([O-])(=S)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O)C(COP(=O)([S-])OP([O-])(=S)OP(=O)([O-])OCC2OC([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)C2O)OC1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C32H43N15O21P4S3/c1-44-9-47(25-15(44)27(53)43-32(35)41-25)29-19(51)16(48)10(64-29)3-60-69(54,55)67-72(58,75)68-71(57,74)62-5-12-20(21(59-2)30(65-12)45-7-38-13-22(33)36-6-37-23(13)45)66-70(56,73)61-4-11-17(49)18(50)28(63-11)46-8-39-14-24(46)40-31(34)42-26(14)52/h6-12,16-21,28-30,48-51H,3-5H2,1-2H3,(H11-,33,34,35,36,37,40,41,42,43,52,53,54,55,56,57,58,73,74,75)/p-3
• InChIKey: SYOGDZXRZGFZRT-UHFFFAOYSA-K
• XLogP: -5.82
• TPSA: 516.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.85
LogP ≤ 5	-5.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_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]methyl [[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphinothioyl] phosphate?

The IUPAC name of [5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphinothioyl] phosphate (CID 169300043) is [5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphinothioyl] 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]methyl [[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphinothioyl] phosphate?

The canonical SMILES for [5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphinothioyl] phosphate is COC1C(OP([O-])(=S)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O)C(COP(=O)([S-])OP([O-])(=S)OP(=O)([O-])OCC2OC([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)C2O)OC1n1cnc2c(N)ncnc21.

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

The InChIKey is SYOGDZXRZGFZRT-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H43N15O21P4S3/c1-44-9-47(25-15(44)27(53)43-32(35)41-25)29-19(51)16(48)10(64-29)3-60-69(54,55)67-72(58,75)68-71(57,74)62-5-12-20(21(59-2)30(65-12)45-7-38-13-22(33)36-6-37-23(13)45)66-70(56,73)61-4-11-17(49)18(50)28(63-11)46-8-39-14-24(46)40-31(34)42-26(14)52/h6-12,16-21,28-30,48-51H,3-5H2,1-2H3,(H11-,33,34,35,36,37,40,41,42,43,52,53,54,55,56,57,58,73,74,75)/p-3.

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

[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphinothioyl] phosphate has a molecular weight of 1190.85 g/mol, XLogP of -5.82, 19 rotatable bonds, 9 hydrogen bond donors, and 36 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]methyl [[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphinothioyl] phosphate is sourced from PubChem (CID 169300043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).