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

C36H51N15O21P3S+ — CID 170198700

About [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylsulfanyl]-5-(6-aminopurin-9-yl)-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-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylsulfanyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 170198700) has the molecular formula C36H51N15O21P3S+ and a molecular weight of 1154.88 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-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylsulfanyl]-5-(6-aminopurin-9-yl)-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-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylsulfanyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 170198700
• Molecular Formula: C36H51N15O21P3S+
• Molecular Weight: 1154.88 g/mol
• Exact Mass: 1154.23
• IUPAC Name: [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylsulfanyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: COCC[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)OCC1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC)[C@@H]1SCOC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C36H50N15O21P3S/c1-48-12-51(29-20(48)31(56)47-36(39)45-29)32-21(52)14(4-5-63-2)15(68-32)7-66-73(57,58)71-75(61,62)72-74(59,60)67-8-17-25(24(64-3)34(70-17)49-10-42-18-26(37)40-9-41-27(18)49)76-13-65-6-16-22(53)23(54)33(69-16)50-11-43-19-28(50)44-35(38)46-30(19)55/h9-12,14-17,21-25,32-34,52-54H,4-8,13H2,1-3H3,(H10-,37,38,39,40,41,44,45,46,47,55,56,57,58,59,60,61,62)/p+1/t14-,15-,16-,17?,21-,22-,23-,24-,25-,32-,33-,34-/m1/s1
• InChIKey: MMKVXWNNMLSWLH-VYGXICAXSA-O
• XLogP: -2.85
• TPSA: 504.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.88
LogP ≤ 5	-2.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylsulfanyl]-5-(6-aminopurin-9-yl)-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-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylsulfanyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 170198700) is [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylsulfanyl]-5-(6-aminopurin-9-yl)-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-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylsulfanyl]-5-(6-aminopurin-9-yl)-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-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylsulfanyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is COCC[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)OCC1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC)[C@@H]1SCOC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[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-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylsulfanyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is MMKVXWNNMLSWLH-VYGXICAXSA-O. The full InChI is InChI=1S/C36H50N15O21P3S/c1-48-12-51(29-20(48)31(56)47-36(39)45-29)32-21(52)14(4-5-63-2)15(68-32)7-66-73(57,58)71-75(61,62)72-74(59,60)67-8-17-25(24(64-3)34(70-17)49-10-42-18-26(37)40-9-41-27(18)49)76-13-65-6-16-22(53)23(54)33(69-16)50-11-43-19-28(50)44-35(38)46-30(19)55/h9-12,14-17,21-25,32-34,52-54H,4-8,13H2,1-3H3,(H10-,37,38,39,40,41,44,45,46,47,55,56,57,58,59,60,61,62)/p+1/t14-,15-,16-,17?,21-,22-,23-,24-,25-,32-,33-,34-/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-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylsulfanyl]-5-(6-aminopurin-9-yl)-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-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylsulfanyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1154.88 g/mol, XLogP of -2.85, 22 rotatable bonds, 11 hydrogen bond donors, and 31 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-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylsulfanyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 170198700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).