[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C35H49N13O22P3+ — CID 170195126

About [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 170195126) has the molecular formula C35H49N13O22P3+ and a molecular weight of 1096.77 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 170195126
• Molecular Formula: C35H49N13O22P3+
• Molecular Weight: 1096.77 g/mol
• Exact Mass: 1096.23
• IUPAC Name: [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: COC[C@H]1[C@@H](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)[C@@H]1CC(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C35H48N13O22P3/c1-45-13-48(29-22(45)30(54)44-34(37)43-29)31-23(51)15(8-62-2)18(67-31)10-65-72(58,59)70-73(60,61)69-71(56,57)64-9-17-14(26(63-3)33(68-17)47-12-41-21-27(36)39-11-40-28(21)47)6-20(50)38-7-16-24(52)25(53)32(66-16)46-5-4-19(49)42-35(46)55/h4-5,11-18,23-26,31-33,51-53H,6-10H2,1-3H3,(H9-,36,37,38,39,40,42,43,44,49,50,54,55,56,57,58,59,60,61)/p+1/t14-,15-,16-,17-,18-,23-,24-,25-,26-,31-,32-,33-/m1/s1
• InChIKey: CHEPWYGETHWSCB-WYYPVIMFSA-O
• XLogP: -4.35
• TPSA: 489.82 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.77
LogP ≤ 5	-4.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

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 [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 170195126) is [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is COC[C@H]1[C@@H](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)[C@@H]1CC(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is CHEPWYGETHWSCB-WYYPVIMFSA-O. The full InChI is InChI=1S/C35H48N13O22P3/c1-45-13-48(29-22(45)30(54)44-34(37)43-29)31-23(51)15(8-62-2)18(67-31)10-65-72(58,59)70-73(60,61)69-71(56,57)64-9-17-14(26(63-3)33(68-17)47-12-41-21-27(36)39-11-40-28(21)47)6-20(50)38-7-16-24(52)25(53)32(66-16)46-5-4-19(49)42-35(46)55/h4-5,11-18,23-26,31-33,51-53H,6-10H2,1-3H3,(H9-,36,37,38,39,40,42,43,44,49,50,54,55,56,57,58,59,60,61)/p+1/t14-,15-,16-,17-,18-,23-,24-,25-,26-,31-,32-,33-/m1/s1.

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

[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1096.77 g/mol, XLogP of -4.35, 20 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 170195126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).