[[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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-oxidophosphoryl] phosphate

C33H41N14O23P4S-3 — CID 169300013

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-4-methoxy-5-purin-9-yloxolan-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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 169300013) has the molecular formula C33H41N14O23P4S-3 and a molecular weight of 1157.73 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-4-methoxy-5-purin-9-yloxolan-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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• PubChem CID: 169300013
• Molecular Formula: C33H41N14O23P4S-3
• Molecular Weight: 1157.73 g/mol
• Exact Mass: 1157.12
• 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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• SMILES: COC1C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC2OC(n3cnc4cncnc43)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/C33H44N14O23P4S/c1-44-11-47(26-17(44)28(52)43-33(35)41-26)30-20(50)21(60-2)14(66-30)6-62-71(53,54)69-73(57,58)70-72(55,56)63-7-15-22(23(61-3)31(67-15)45-9-38-12-4-36-8-37-24(12)45)68-74(59,75)64-5-13-18(48)19(49)29(65-13)46-10-39-16-25(46)40-32(34)42-27(16)51/h4,8-11,13-15,18-23,29-31,48-50H,5-7H2,1-3H3,(H9-,34,35,40,41,42,43,51,52,53,54,55,56,57,58,59,75)/p-3
• InChIKey: XTQVKDCVQFWUPH-UHFFFAOYSA-K
• XLogP: -6.05
• TPSA: 519.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.73
LogP ≤ 5	-6.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

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-4-methoxy-5-purin-9-yloxolan-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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 169300013) 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-4-methoxy-5-purin-9-yloxolan-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-4-methoxy-5-purin-9-yloxolan-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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-oxidophosphoryl] phosphate is COC1C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC2OC(n3cnc4cncnc43)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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The InChIKey is XTQVKDCVQFWUPH-UHFFFAOYSA-K. The full InChI is InChI=1S/C33H44N14O23P4S/c1-44-11-47(26-17(44)28(52)43-33(35)41-26)30-20(50)21(60-2)14(66-30)6-62-71(53,54)69-73(57,58)70-72(55,56)63-7-15-22(23(61-3)31(67-15)45-9-38-12-4-36-8-37-24(12)45)68-74(59,75)64-5-13-18(48)19(49)29(65-13)46-10-39-16-25(46)40-32(34)42-27(16)51/h4,8-11,13-15,18-23,29-31,48-50H,5-7H2,1-3H3,(H9-,34,35,40,41,42,43,51,52,53,54,55,56,57,58,59,75)/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-4-methoxy-5-purin-9-yloxolan-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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 1157.73 g/mol, XLogP of -6.05, 20 rotatable bonds, 7 hydrogen bond donors, and 35 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-4-methoxy-5-purin-9-yloxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 169300013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).