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

C13H19N5O10P2 — CID 170196635

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

[[(3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-ethenyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 170196635) has the molecular formula C13H19N5O10P2 and a molecular weight of 467.27 g/mol. Its IUPAC name is [[(3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-ethenyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-ethenyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 170196635
• Molecular Formula: C13H19N5O10P2
• Molecular Weight: 467.27 g/mol
• Exact Mass: 467.06
• IUPAC Name: [[(3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-ethenyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: C=C[C@@H]1C(COP(=O)(O)OP(=O)([O-])O)O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H]1O
• InChI: InChI=1S/C13H19N5O10P2/c1-3-6-7(4-26-30(24,25)28-29(21,22)23)27-12(9(6)19)18-5-17(2)8-10(18)15-13(14)16-11(8)20/h3,5-7,9,12,19H,1,4H2,2H3,(H5-,14,15,16,20,21,22,23,24,25)/t6-,7?,9-,12-/m1/s1
• InChIKey: LVWZNGSMOIFQLU-PRSYYYMHSA-N
• XLogP: -2.21
• TPSA: 226.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.27
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 [[(3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-ethenyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-ethenyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 170196635) is [[(3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-ethenyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [[(3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-ethenyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is C=C[C@@H]1C(COP(=O)(O)OP(=O)([O-])O)O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H]1O.

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

The InChIKey is LVWZNGSMOIFQLU-PRSYYYMHSA-N. The full InChI is InChI=1S/C13H19N5O10P2/c1-3-6-7(4-26-30(24,25)28-29(21,22)23)27-12(9(6)19)18-5-17(2)8-10(18)15-13(14)16-11(8)20/h3,5-7,9,12,19H,1,4H2,2H3,(H5-,14,15,16,20,21,22,23,24,25)/t6-,7?,9-,12-/m1/s1.

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

[[(3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-ethenyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 467.27 g/mol, XLogP of -2.21, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-ethenyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 170196635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).