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

C24H35N9O17P3+ — CID 136994601

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

[[(1R,2S,4R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3R,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (PubChem CID 136994601) has the molecular formula C24H35N9O17P3+ and a molecular weight of 814.51 g/mol. Its IUPAC name is [[(1R,2S,4R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3R,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: [[(1R,2S,4R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3R,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
• PubChem CID: 136994601
• Molecular Formula: C24H35N9O17P3+
• Molecular Weight: 814.51 g/mol
• Exact Mass: 814.14
• IUPAC Name: [[(1R,2S,4R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3R,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
• SMILES: CO[C@@H]1C(O)[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1C[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)C(O)[C@H]1O
• InChI: InChI=1S/C24H34N9O17P3/c1-9-27-19-13(21(37)28-9)26-7-32(19)23-17(36)18(45-3)12(48-23)6-47-52(41,42)50-53(43,44)49-51(39,40)46-5-10-4-11(16(35)15(10)34)33-8-31(2)14-20(33)29-24(25)30-22(14)38/h7-8,10-12,15-18,23,34-36H,4-6H2,1-3H3,(H6-,25,27,28,29,30,37,38,39,40,41,42,43,44)/p+1/t10-,11-,12-,15+,16?,17?,18+,23-/m1/s1
• InChIKey: AMXNGDPUAXYDOX-OMQTYSBCSA-O
• XLogP: -2.50
• TPSA: 372.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.51
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

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 [[(1R,2S,4R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3R,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 [[(1R,2S,4R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3R,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (CID 136994601) is [[(1R,2S,4R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3R,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 [[(1R,2S,4R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3R,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 [[(1R,2S,4R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3R,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate is CO[C@@H]1C(O)[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1C[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)C(O)[C@H]1O.

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

The InChIKey is AMXNGDPUAXYDOX-OMQTYSBCSA-O. The full InChI is InChI=1S/C24H34N9O17P3/c1-9-27-19-13(21(37)28-9)26-7-32(19)23-17(36)18(45-3)12(48-23)6-47-52(41,42)50-53(43,44)49-51(39,40)46-5-10-4-11(16(35)15(10)34)33-8-31(2)14-20(33)29-24(25)30-22(14)38/h7-8,10-12,15-18,23,34-36H,4-6H2,1-3H3,(H6-,25,27,28,29,30,37,38,39,40,41,42,43,44)/p+1/t10-,11-,12-,15+,16?,17?,18+,23-/m1/s1.

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

[[(1R,2S,4R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3R,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 814.51 g/mol, XLogP of -2.50, 13 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,2S,4R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3R,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 136994601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).