[[(5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2-[[(1R,3R,4R)-2,3-dihydroxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C45H61N19O28P5+ — CID 174346587

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

[[(5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2-[[(1R,3R,4R)-2,3-dihydroxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 174346587) has the molecular formula C45H61N19O28P5+ and a molecular weight of 1470.96 g/mol. Its IUPAC name is [[(5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2-[[(1R,3R,4R)-2,3-dihydroxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2-[[(1R,3R,4R)-2,3-dihydroxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 174346587
• Molecular Formula: C45H61N19O28P5+
• Molecular Weight: 1470.96 g/mol
• Exact Mass: 1470.26
• IUPAC Name: [[(5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2-[[(1R,3R,4R)-2,3-dihydroxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CO[C@H]1C(OP(=O)(O)OC[C@H]2C[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)C2OP(=O)(O)OC[C@H]2C[C@@H](n3cnc4c(C)ncnc43)[C@@H](O)C2O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)C2O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C45H60N19O28P5/c1-16-23-36(51-10-49-16)61(12-53-23)19-4-17(27(65)28(19)66)6-83-93(72,73)89-32-18(5-20(29(32)67)62-13-54-24-35(46)50-11-52-37(24)62)7-84-94(74,75)90-33-22(88-43(34(33)82-3)63-14-55-25-38(63)56-44(47)58-40(25)70)9-86-96(78,79)92-97(80,81)91-95(76,77)85-8-21-30(68)31(69)42(87-21)64-15-60(2)26-39(64)57-45(48)59-41(26)71/h10-15,17-22,27-34,42-43,65-69H,4-9H2,1-3H3,(H12-,46,47,48,50,52,56,57,58,59,70,71,72,73,74,75,76,77,78,79,80,81)/p+1/t17-,18-,19-,20-,21?,22-,27?,28-,29-,30?,31?,32?,33?,34+,42-,43-/m1/s1
• InChIKey: HFMJIHVUNGHYQP-YAAKTCEASA-O
• XLogP: -3.47
• TPSA: 672.57 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 25
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1470.96
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

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

The IUPAC name of [[(5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2-[[(1R,3R,4R)-2,3-dihydroxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 174346587) is [[(5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2-[[(1R,3R,4R)-2,3-dihydroxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [[(5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2-[[(1R,3R,4R)-2,3-dihydroxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CO[C@H]1C(OP(=O)(O)OC[C@H]2C[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)C2OP(=O)(O)OC[C@H]2C[C@@H](n3cnc4c(C)ncnc43)[C@@H](O)C2O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)C2O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

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

The InChIKey is HFMJIHVUNGHYQP-YAAKTCEASA-O. The full InChI is InChI=1S/C45H60N19O28P5/c1-16-23-36(51-10-49-16)61(12-53-23)19-4-17(27(65)28(19)66)6-83-93(72,73)89-32-18(5-20(29(32)67)62-13-54-24-35(46)50-11-52-37(24)62)7-84-94(74,75)90-33-22(88-43(34(33)82-3)63-14-55-25-38(63)56-44(47)58-40(25)70)9-86-96(78,79)92-97(80,81)91-95(76,77)85-8-21-30(68)31(69)42(87-21)64-15-60(2)26-39(64)57-45(48)59-41(26)71/h10-15,17-22,27-34,42-43,65-69H,4-9H2,1-3H3,(H12-,46,47,48,50,52,56,57,58,59,70,71,72,73,74,75,76,77,78,79,80,81)/p+1/t17-,18-,19-,20-,21?,22-,27?,28-,29-,30?,31?,32?,33?,34+,42-,43-/m1/s1.

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

[[(5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2-[[(1R,3R,4R)-2,3-dihydroxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1470.96 g/mol, XLogP of -3.47, 25 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [[(5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2-[[(1R,3R,4R)-2,3-dihydroxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 174346587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).