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

C24H34N10O19P3- — CID 170671924

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

[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl] phosphate (PubChem CID 170671924) has the molecular formula C24H34N10O19P3- and a molecular weight of 859.51 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl] phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl] phosphate
• PubChem CID: 170671924
• Molecular Formula: C24H34N10O19P3-
• Molecular Weight: 859.51 g/mol
• Exact Mass: 859.12
• IUPAC Name: [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl] phosphate
• SMILES: CC(C)O[C@@H]1C(O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COOP(=O)(O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H](O)C1O
• InChI: InChI=1S/C24H35N10O19P3/c1-8(2)48-16-10(50-22(15(16)37)33-6-27-11-17(33)28-23(25)30-19(11)38)4-46-51-55(42,43)53-56(44,45)52-54(40,41)47-5-9-13(35)14(36)21(49-9)34-7-32(3)12-18(34)29-24(26)31-20(12)39/h6-10,13-16,21-22,35-37H,4-5H2,1-3H3,(H8-,25,26,28,29,30,31,38,39,40,41,42,43,44,45)/p-1/t9-,10-,13?,14+,15?,16+,21-,22-/m1/s1
• InChIKey: SGLYZVKGANCFHS-JGXUZPRZSA-M
• XLogP: -4.45
• TPSA: 422.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.51
LogP ≤ 5	-4.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'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)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl] phosphate?

The IUPAC name of [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl] phosphate (CID 170671924) is [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl] phosphate.

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

The canonical SMILES for [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl] phosphate is CC(C)O[C@@H]1C(O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COOP(=O)(O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H](O)C1O.

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

The InChIKey is SGLYZVKGANCFHS-JGXUZPRZSA-M. The full InChI is InChI=1S/C24H35N10O19P3/c1-8(2)48-16-10(50-22(15(16)37)33-6-27-11-17(33)28-23(25)30-19(11)38)4-46-51-55(42,43)53-56(44,45)52-54(40,41)47-5-9-13(35)14(36)21(49-9)34-7-32(3)12-18(34)29-24(26)31-20(12)39/h6-10,13-16,21-22,35-37H,4-5H2,1-3H3,(H8-,25,26,28,29,30,31,38,39,40,41,42,43,44,45)/p-1/t9-,10-,13?,14+,15?,16+,21-,22-/m1/s1.

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

[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl] phosphate has a molecular weight of 859.51 g/mol, XLogP of -4.45, 15 rotatable bonds, 8 hydrogen bond donors, and 25 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)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl] phosphate is sourced from PubChem (CID 170671924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).