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

C21H29N9O18P3+ — CID 137150172

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

[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[hydroxy-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate (PubChem CID 137150172) has the molecular formula C21H29N9O18P3+ and a molecular weight of 788.43 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[hydroxy-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[hydroxy-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
• PubChem CID: 137150172
• Molecular Formula: C21H29N9O18P3+
• Molecular Weight: 788.43 g/mol
• Exact Mass: 788.08
• IUPAC Name: [(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[hydroxy-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
• SMILES: COC1[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O
• InChI: InChI=1S/C21H28N9O18P3/c1-6-24-13-7(15(34)25-6)23-4-29(13)18-11(33)12(42-3)20(44-18)46-50(38,39)48-51(40,41)47-49(36,37)45-19-10(32)9(31)17(43-19)30-5-28(2)8-14(30)26-21(22)27-16(8)35/h4-5,9-12,17-20,31-33H,1-3H3,(H6-,22,24,25,26,27,34,35,36,37,38,39,40,41)/p+1/t9?,10-,11+,12?,17-,18-,19-,20-/m1/s1
• InChIKey: LPFACIAJQNJUNS-VJKQDHJLSA-O
• XLogP: -3.25
• TPSA: 381.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.43
LogP ≤ 5	-3.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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

The IUPAC name of [(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[hydroxy-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate (CID 137150172) is [(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[hydroxy-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[hydroxy-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate is COC1[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.

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

The InChIKey is LPFACIAJQNJUNS-VJKQDHJLSA-O. The full InChI is InChI=1S/C21H28N9O18P3/c1-6-24-13-7(15(34)25-6)23-4-29(13)18-11(33)12(42-3)20(44-18)46-50(38,39)48-51(40,41)47-49(36,37)45-19-10(32)9(31)17(43-19)30-5-28(2)8-14(30)26-21(22)27-16(8)35/h4-5,9-12,17-20,31-33H,1-3H3,(H6-,22,24,25,26,27,34,35,36,37,38,39,40,41)/p+1/t9?,10-,11+,12?,17-,18-,19-,20-/m1/s1.

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

[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[hydroxy-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate has a molecular weight of 788.43 g/mol, XLogP of -3.25, 11 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[hydroxy-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 137150172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).