azanium 2-[2-[[(2S,3S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C26H44N11O17P2+3 — CID 159947609

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

azanium 2-[2-[[(2S,3S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 159947609) has the molecular formula C26H44N11O17P2+3 and a molecular weight of 844.65 g/mol. Its IUPAC name is azanium 2-[2-[[(2S,3S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: azanium 2-[2-[[(2S,3S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 159947609
• Molecular Formula: C26H44N11O17P2+3
• Molecular Weight: 844.65 g/mol
• Exact Mass: 844.24
• IUPAC Name: azanium 2-[2-[[(2S,3S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Cn1c[n+]([C@@H]2O[C@H](COP(=O)(O)OCCOCCOP(=O)(O)OC[C@@H]3O[C@H]([n+]4cn(C)c5c(=O)[nH]c(N)nc54)C(O)[C@@H]3O)C(O)[C@@H]2O)c2nc(N)[nH]c(=O)c21.[NH4+]
• InChI: InChI=1S/C26H38N10O17P2.H3N/c1-33-9-35(19-13(33)21(41)31-25(27)29-19)23-17(39)15(37)11(52-23)7-50-54(43,44)48-5-3-47-4-6-49-55(45,46)51-8-12-16(38)18(40)24(53-12)36-10-34(2)14-20(36)30-26(28)32-22(14)42;/h9-12,15-18,23-24,37-40H,3-8H2,1-2H3,(H6-2,27,28,29,30,31,32,41,42,43,44,45,46);1H3/p+3/t11-,12+,15+,16?,17?,18-,23-,24+;/m0./s1
• InChIKey: IJMJFSFIXXIUPJ-GYGYXXJHSA-Q
• XLogP: -4.83
• TPSA: 417.79 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.65
LogP ≤ 5	-4.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azanium 2-[2-[[(2S,3S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of azanium 2-[2-[[(2S,3S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 159947609) is azanium 2-[2-[[(2S,3S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

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

The canonical SMILES for azanium 2-[2-[[(2S,3S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is Cn1c[n+]([C@@H]2O[C@H](COP(=O)(O)OCCOCCOP(=O)(O)OC[C@@H]3O[C@H]([n+]4cn(C)c5c(=O)[nH]c(N)nc54)C(O)[C@@H]3O)C(O)[C@@H]2O)c2nc(N)[nH]c(=O)c21.[NH4+].

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

The InChIKey is IJMJFSFIXXIUPJ-GYGYXXJHSA-Q. The full InChI is InChI=1S/C26H38N10O17P2.H3N/c1-33-9-35(19-13(33)21(41)31-25(27)29-19)23-17(39)15(37)11(52-23)7-50-54(43,44)48-5-3-47-4-6-49-55(45,46)51-8-12-16(38)18(40)24(53-12)36-10-34(2)14-20(36)30-26(28)32-22(14)42;/h9-12,15-18,23-24,37-40H,3-8H2,1-2H3,(H6-2,27,28,29,30,31,32,41,42,43,44,45,46);1H3/p+3/t11-,12+,15+,16?,17?,18-,23-,24+;/m0./s1.

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

azanium 2-[2-[[(2S,3S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 844.65 g/mol, XLogP of -4.83, 16 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for azanium 2-[2-[[(2S,3S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 159947609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).