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

C33H42N15O24P4-3 — CID 177096537

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

[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 177096537) has the molecular formula C33H42N15O24P4-3 and a molecular weight of 1156.68 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• PubChem CID: 177096537
• Molecular Formula: C33H42N15O24P4-3
• Molecular Weight: 1156.68 g/mol
• Exact Mass: 1156.15
• IUPAC Name: [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• SMILES: COC1[C@@H](OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O)[C@H]2O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@@H](O)C2OC)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C33H45N15O24P4/c1-45-10-48(26-16(45)28(53)44-33(36)42-26)30-19(51)20(62-2)12(68-30)5-65-74(56,57)71-76(60,61)72-75(58,59)66-6-13-21(22(63-3)31(69-13)46-8-39-14-23(34)37-7-38-24(14)46)70-73(54,55)64-4-11-17(49)18(50)29(67-11)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-,34,35,36,37,38,41,42,43,44,52,53,54,55,56,57,58,59,60,61)/p-3/t11-,12-,13-,17+,18?,19+,20?,21+,22?,29-,30-,31-/m1/s1
• InChIKey: QLKZOMAEOBMBOC-CUHYJEJLSA-K
• XLogP: -6.58
• TPSA: 562.53 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	1156.68
LogP ≤ 5	-6.58
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 [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The IUPAC name of [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 177096537) is [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

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

The canonical SMILES for [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is COC1[C@@H](OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O)[C@H]2O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@@H](O)C2OC)O[C@H]1n1cnc2c(N)ncnc21.

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

The InChIKey is QLKZOMAEOBMBOC-CUHYJEJLSA-K. The full InChI is InChI=1S/C33H45N15O24P4/c1-45-10-48(26-16(45)28(53)44-33(36)42-26)30-19(51)20(62-2)12(68-30)5-65-74(56,57)71-76(60,61)72-75(58,59)66-6-13-21(22(63-3)31(69-13)46-8-39-14-23(34)37-7-38-24(14)46)70-73(54,55)64-4-11-17(49)18(50)29(67-11)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-,34,35,36,37,38,41,42,43,44,52,53,54,55,56,57,58,59,60,61)/p-3/t11-,12-,13-,17+,18?,19+,20?,21+,22?,29-,30-,31-/m1/s1.

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

[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 1156.68 g/mol, XLogP of -6.58, 20 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 177096537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).