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

C35H49N16O24P4+ — CID 170198972

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

[[(2S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(methylamino)-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 170198972) has the molecular formula C35H49N16O24P4+ and a molecular weight of 1201.76 g/mol. Its IUPAC name is [[(2S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(methylamino)-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(methylamino)-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 170198972
• Molecular Formula: C35H49N16O24P4+
• Molecular Weight: 1201.76 g/mol
• Exact Mass: 1201.21
• IUPAC Name: [[(2S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(methylamino)-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CNC(=O)CC1[C@@H](O)C([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]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C35H48N16O24P4/c1-39-16(52)4-12-13(70-31(20(12)53)51-11-48(2)19-28(51)45-35(38)47-30(19)57)5-68-77(60,61)74-79(64,65)75-78(62,63)69-7-15-23(24(66-3)33(72-15)49-9-42-17-25(36)40-8-41-26(17)49)73-76(58,59)67-6-14-21(54)22(55)32(71-14)50-10-43-18-27(50)44-34(37)46-29(18)56/h8-15,20-24,31-33,53-55H,4-7H2,1-3H3,(H12-,36,37,38,39,40,41,44,45,46,47,52,56,57,58,59,60,61,62,63,64,65)/p+1/t12?,13-,14-,15-,20-,21-,22-,23-,24-,31?,32-,33-/m1/s1
• InChIKey: UDTWHJZPHXAEQP-UYHCJBNWSA-O
• XLogP: -4.32
• TPSA: 571.08 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.76
LogP ≤ 5	-4.32
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

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

The IUPAC name of [[(2S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(methylamino)-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 170198972) is [[(2S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(methylamino)-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [[(2S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(methylamino)-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CNC(=O)CC1[C@@H](O)C([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]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is UDTWHJZPHXAEQP-UYHCJBNWSA-O. The full InChI is InChI=1S/C35H48N16O24P4/c1-39-16(52)4-12-13(70-31(20(12)53)51-11-48(2)19-28(51)45-35(38)47-30(19)57)5-68-77(60,61)74-79(64,65)75-78(62,63)69-7-15-23(24(66-3)33(72-15)49-9-42-17-25(36)40-8-41-26(17)49)73-76(58,59)67-6-14-21(54)22(55)32(71-14)50-10-43-18-27(50)44-34(37)46-29(18)56/h8-15,20-24,31-33,53-55H,4-7H2,1-3H3,(H12-,36,37,38,39,40,41,44,45,46,47,52,56,57,58,59,60,61,62,63,64,65)/p+1/t12?,13-,14-,15-,20-,21-,22-,23-,24-,31?,32-,33-/m1/s1.

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

[[(2S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(methylamino)-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1201.76 g/mol, XLogP of -4.32, 21 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(methylamino)-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 170198972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).