[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-4-hydroxy-5-(6-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

C38H50N13O24P4-3 — CID 167585797

About [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-4-hydroxy-5-(6-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-4-hydroxy-5-(6-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 167585797) has the molecular formula C38H50N13O24P4-3 and a molecular weight of 1196.78 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-4-hydroxy-5-(6-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-4-hydroxy-5-(6-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• PubChem CID: 167585797
• Molecular Formula: C38H50N13O24P4-3
• Molecular Weight: 1196.78 g/mol
• Exact Mass: 1196.21
• IUPAC Name: [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-4-hydroxy-5-(6-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• SMILES: CO[C@@H]1C(O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OC)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)cc32)[C@@H](O)C1OC(C)C
• InChI: InChI=1S/C38H53N13O24P4/c1-15(2)69-27-19(71-35(25(27)53)49-12-43-21-17(49)7-16(3)45-33(21)54)9-66-76(56,57)73-28-20(72-37(29(28)65-6)50-13-44-22-30(39)41-11-42-31(22)50)10-68-78(60,61)75-79(62,63)74-77(58,59)67-8-18-26(64-5)24(52)36(70-18)51-14-48(4)23-32(51)46-38(40)47-34(23)55/h7,11-15,18-20,24-29,35-37,52-53H,8-10H2,1-6H3,(H9-,39,40,41,42,45,46,47,54,55,56,57,58,59,60,61,62,63)/p-3/t18-,19-,20-,24?,25+,26+,27?,28?,29+,35-,36-,37-/m1/s1
• InChIKey: HTZRPBAPWPTJTF-FZHXDZKTSA-K
• XLogP: -3.82
• TPSA: 512.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.78
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

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 [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-4-hydroxy-5-(6-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The IUPAC name of [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-4-hydroxy-5-(6-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 167585797) is [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-4-hydroxy-5-(6-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-4-hydroxy-5-(6-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-4-hydroxy-5-(6-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is CO[C@@H]1C(O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OC)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)cc32)[C@@H](O)C1OC(C)C.

What is the InChIKey of [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-4-hydroxy-5-(6-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The InChIKey is HTZRPBAPWPTJTF-FZHXDZKTSA-K. The full InChI is InChI=1S/C38H53N13O24P4/c1-15(2)69-27-19(71-35(25(27)53)49-12-43-21-17(49)7-16(3)45-33(21)54)9-66-76(56,57)73-28-20(72-37(29(28)65-6)50-13-44-22-30(39)41-11-42-31(22)50)10-68-78(60,61)75-79(62,63)74-77(58,59)67-8-18-26(64-5)24(52)36(70-18)51-14-48(4)23-32(51)46-38(40)47-34(23)55/h7,11-15,18-20,24-29,35-37,52-53H,8-10H2,1-6H3,(H9-,39,40,41,42,45,46,47,54,55,56,57,58,59,60,61,62,63)/p-3/t18-,19-,20-,24?,25+,26+,27?,28?,29+,35-,36-,37-/m1/s1.

What are the key properties of [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-4-hydroxy-5-(6-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-4-hydroxy-5-(6-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 1196.78 g/mol, XLogP of -3.82, 22 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-4-hydroxy-5-(6-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 167585797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).