diazanium;[2-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-3-phosphonooxy-2-(phosphonooxymethyl)propyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C27H50N12O24P4+2 — CID 162321384

About diazanium;[2-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-3-phosphonooxy-2-(phosphonooxymethyl)propyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

diazanium;[2-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-3-phosphonooxy-2-(phosphonooxymethyl)propyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 162321384) has the molecular formula C27H50N12O24P4+2 and a molecular weight of 1050.65 g/mol. Its IUPAC name is diazanium;[2-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-3-phosphonooxy-2-(phosphonooxymethyl)propyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: diazanium;[2-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-3-phosphonooxy-2-(phosphonooxymethyl)propyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 162321384
• Molecular Formula: C27H50N12O24P4+2
• Molecular Weight: 1050.65 g/mol
• Exact Mass: 1050.20
• IUPAC Name: diazanium;[2-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-3-phosphonooxy-2-(phosphonooxymethyl)propyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: Cn1c[n+]([C@@H]2O[C@H](COP(=O)([O-])OCC(COP(=O)(O)O)(COP(=O)(O)O)COP(=O)([O-])OC[C@H]3O[C@@H]([n+]4cn(C)c5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.[NH4+].[NH4+]
• InChI: InChI=1S/C27H42N10O24P4.2H3N/c1-34-9-36(19-13(34)21(42)32-25(28)30-19)23-17(40)15(38)11(60-23)3-54-64(50,51)58-7-27(5-56-62(44,45)46,6-57-63(47,48)49)8-59-65(52,53)55-4-12-16(39)18(41)24(61-12)37-10-35(2)14-20(37)31-26(29)33-22(14)43;;/h9-12,15-18,23-24,38-41H,3-8H2,1-2H3,(H10-2,28,29,30,31,32,33,42,43,44,45,46,47,48,49,50,51,52,53);2*1H3/p+2/t11-,12-,15-,16-,17-,18-,23-,24-;;/m1../s1
• InChIKey: KCEDKNAIZWRJSL-KENVAOFLSA-P
• XLogP: -6.52
• TPSA: 584.24 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.65
LogP ≤ 5	-6.52
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

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 diazanium;[2-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-3-phosphonooxy-2-(phosphonooxymethyl)propyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of diazanium;[2-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-3-phosphonooxy-2-(phosphonooxymethyl)propyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 162321384) is diazanium;[2-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-3-phosphonooxy-2-(phosphonooxymethyl)propyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for diazanium;[2-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-3-phosphonooxy-2-(phosphonooxymethyl)propyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for diazanium;[2-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-3-phosphonooxy-2-(phosphonooxymethyl)propyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is Cn1c[n+]([C@@H]2O[C@H](COP(=O)([O-])OCC(COP(=O)(O)O)(COP(=O)(O)O)COP(=O)([O-])OC[C@H]3O[C@@H]([n+]4cn(C)c5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.[NH4+].[NH4+].

What is the InChIKey of diazanium;[2-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-3-phosphonooxy-2-(phosphonooxymethyl)propyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is KCEDKNAIZWRJSL-KENVAOFLSA-P. The full InChI is InChI=1S/C27H42N10O24P4.2H3N/c1-34-9-36(19-13(34)21(42)32-25(28)30-19)23-17(40)15(38)11(60-23)3-54-64(50,51)58-7-27(5-56-62(44,45)46,6-57-63(47,48)49)8-59-65(52,53)55-4-12-16(39)18(41)24(61-12)37-10-35(2)14-20(37)31-26(29)33-22(14)43;;/h9-12,15-18,23-24,38-41H,3-8H2,1-2H3,(H10-2,28,29,30,31,32,33,42,43,44,45,46,47,48,49,50,51,52,53);2*1H3/p+2/t11-,12-,15-,16-,17-,18-,23-,24-;;/m1../s1.

What are the key properties of diazanium;[2-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-3-phosphonooxy-2-(phosphonooxymethyl)propyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

diazanium;[2-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-3-phosphonooxy-2-(phosphonooxymethyl)propyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 1050.65 g/mol, XLogP of -6.52, 20 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for diazanium;[2-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-3-phosphonooxy-2-(phosphonooxymethyl)propyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 162321384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).