[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate

C23H33N9O17P3S+ — CID 137150186

About [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate

[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (PubChem CID 137150186) has the molecular formula C23H33N9O17P3S+ and a molecular weight of 832.55 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
• PubChem CID: 137150186
• Molecular Formula: C23H33N9O17P3S+
• Molecular Weight: 832.55 g/mol
• Exact Mass: 832.09
• IUPAC Name: [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
• SMILES: COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O
• InChI: InChI=1S/C23H32N9O17P3S/c1-8-26-17-11(19(36)27-8)25-6-31(17)22-15(35)16(43-3)10(47-22)5-44-50(38,39)48-51(40,41)49-52(42,53)45-4-9-13(33)14(34)21(46-9)32-7-30(2)12-18(32)28-23(24)29-20(12)37/h6-7,9-10,13-16,21-22,33-35H,4-5H2,1-3H3,(H6-,24,26,27,28,29,36,37,38,39,40,41,42,53)/p+1/t9-,10-,13+,14?,15+,16?,21-,22-,52?/m1/s1
• InChIKey: QWWQUVATSRHPJH-VFWKRTQKSA-O
• XLogP: -3.05
• TPSA: 364.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.55
LogP ≤ 5	-3.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?

The IUPAC name of [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (CID 137150186) is [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate.

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

The canonical SMILES for [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate is COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.

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

The InChIKey is QWWQUVATSRHPJH-VFWKRTQKSA-O. The full InChI is InChI=1S/C23H32N9O17P3S/c1-8-26-17-11(19(36)27-8)25-6-31(17)22-15(35)16(43-3)10(47-22)5-44-50(38,39)48-51(40,41)49-52(42,53)45-4-9-13(33)14(34)21(46-9)32-7-30(2)12-18(32)28-23(24)29-20(12)37/h6-7,9-10,13-16,21-22,33-35H,4-5H2,1-3H3,(H6-,24,26,27,28,29,36,37,38,39,40,41,42,53)/p+1/t9-,10-,13+,14?,15+,16?,21-,22-,52?/m1/s1.

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

[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate has a molecular weight of 832.55 g/mol, XLogP of -3.05, 13 rotatable bonds, 9 hydrogen bond donors, and 21 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)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate is sourced from PubChem (CID 137150186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).