[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[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-oxidophosphoryl] phosphate

C33H42N15O23P4S-3 — CID 169300075

About [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[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-oxidophosphoryl] phosphate

[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[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-oxidophosphoryl] phosphate (PubChem CID 169300075) has the molecular formula C33H42N15O23P4S-3 and a molecular weight of 1172.74 g/mol. Its IUPAC name is [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[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-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[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-oxidophosphoryl] phosphate
• PubChem CID: 169300075
• Molecular Formula: C33H42N15O23P4S-3
• Molecular Weight: 1172.74 g/mol
• Exact Mass: 1172.13
• IUPAC Name: [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[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-oxidophosphoryl] phosphate
• SMILES: COC1C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC2OC(n3cnc4c(N)ncnc43)C(OC)C2OP([O-])(=S)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O)OC([n+]2cn(C)c3c(=O)[nH]c(N)nc32)C1O
• InChI: InChI=1S/C33H45N15O23P4S/c1-45-10-48(26-16(45)28(53)44-33(36)42-26)30-19(51)20(61-2)12(67-30)5-63-72(54,55)70-74(58,59)71-73(56,57)64-6-13-21(22(62-3)31(68-13)46-8-39-14-23(34)37-7-38-24(14)46)69-75(60,76)65-4-11-17(49)18(50)29(66-11)47-9-40-15-25(47)41-32(35)43-27(15)52/h7-13,17-22,29-31,49-51H,4-6H2,1-3H3,(H11-,34,35,36,37,38,41,42,43,44,52,53,54,55,56,57,58,59,60,76)/p-3
• InChIKey: LXBQUQKRMCZZJS-UHFFFAOYSA-K
• XLogP: -6.47
• TPSA: 545.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.74
LogP ≤ 5	-6.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

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)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[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-oxidophosphoryl] phosphate?

The IUPAC name of [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[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-oxidophosphoryl] phosphate (CID 169300075) is [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[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-oxidophosphoryl] phosphate.

What is the SMILES notation for [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[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-oxidophosphoryl] phosphate?

The canonical SMILES for [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[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-oxidophosphoryl] phosphate is COC1C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC2OC(n3cnc4c(N)ncnc43)C(OC)C2OP([O-])(=S)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O)OC([n+]2cn(C)c3c(=O)[nH]c(N)nc32)C1O.

What is the InChIKey of [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[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-oxidophosphoryl] phosphate?

The InChIKey is LXBQUQKRMCZZJS-UHFFFAOYSA-K. The full InChI is InChI=1S/C33H45N15O23P4S/c1-45-10-48(26-16(45)28(53)44-33(36)42-26)30-19(51)20(61-2)12(67-30)5-63-72(54,55)70-74(58,59)71-73(56,57)64-6-13-21(22(62-3)31(68-13)46-8-39-14-23(34)37-7-38-24(14)46)69-75(60,76)65-4-11-17(49)18(50)29(66-11)47-9-40-15-25(47)41-32(35)43-27(15)52/h7-13,17-22,29-31,49-51H,4-6H2,1-3H3,(H11-,34,35,36,37,38,41,42,43,44,52,53,54,55,56,57,58,59,60,76)/p-3.

What are the key properties of [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[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-oxidophosphoryl] phosphate?

[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[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-oxidophosphoryl] phosphate has a molecular weight of 1172.74 g/mol, XLogP of -6.47, 20 rotatable bonds, 8 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)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[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-oxidophosphoryl] phosphate is sourced from PubChem (CID 169300075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).