[[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(1R,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C34H43N16O24P4+ — CID 176830249

About [[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(1R,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(1R,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 176830249) has the molecular formula C34H43N16O24P4+ and a molecular weight of 1183.70 g/mol. Its IUPAC name is [[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(1R,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(1R,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 176830249
• Molecular Formula: C34H43N16O24P4+
• Molecular Weight: 1183.70 g/mol
• Exact Mass: 1183.16
• IUPAC Name: [[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(1R,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CN1C(=O)[C@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@]34CO[C@@H](C3OP(=O)(O)OC[C@H]3O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@@H](O)C3O)[C@H](n3cnc5c(N)ncnc53)O4)O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C1[C@H]2O
• InChI: InChI=1S/C34H42N16O24P4/c1-46-10-50(24-15(46)26(55)45-32(37)43-24)27-14-19(53)34(71-27,30(56)47(14)2)6-68-77(61,62)74-78(63,64)73-76(59,60)67-5-33-4-65-18(29(70-33)48-8-40-12-21(35)38-7-39-22(12)48)20(33)72-75(57,58)66-3-11-16(51)17(52)28(69-11)49-9-41-13-23(49)42-31(36)44-25(13)54/h7-11,14,16-20,27-29,51-53H,3-6H2,1-2H3,(H11-,35,36,37,38,39,42,43,44,45,54,55,57,58,59,60,61,62,63,64)/p+1/t11-,14?,16?,17+,18+,19-,20?,27-,28-,29-,33-,34-/m1/s1
• InChIKey: ZOVRHFARLYZFDI-ZBNUMAHFSA-O
• XLogP: -5.11
• TPSA: 562.29 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.70
LogP ≤ 5	-5.11
H-Bond Donors ≤ 5	12
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 [[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(1R,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(1R,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 176830249) is [[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(1R,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(1R,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(1R,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CN1C(=O)[C@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@]34CO[C@@H](C3OP(=O)(O)OC[C@H]3O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@@H](O)C3O)[C@H](n3cnc5c(N)ncnc53)O4)O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C1[C@H]2O.

What is the InChIKey of [[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(1R,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is ZOVRHFARLYZFDI-ZBNUMAHFSA-O. The full InChI is InChI=1S/C34H42N16O24P4/c1-46-10-50(24-15(46)26(55)45-32(37)43-24)27-14-19(53)34(71-27,30(56)47(14)2)6-68-77(61,62)74-78(63,64)73-76(59,60)67-5-33-4-65-18(29(70-33)48-8-40-12-21(35)38-7-39-22(12)48)20(33)72-75(57,58)66-3-11-16(51)17(52)28(69-11)49-9-41-13-23(49)42-31(36)44-25(13)54/h7-11,14,16-20,27-29,51-53H,3-6H2,1-2H3,(H11-,35,36,37,38,39,42,43,44,45,54,55,57,58,59,60,61,62,63,64)/p+1/t11-,14?,16?,17+,18+,19-,20?,27-,28-,29-,33-,34-/m1/s1.

What are the key properties of [[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(1R,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(1R,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1183.70 g/mol, XLogP of -5.11, 18 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(1R,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 176830249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).