potassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C10H13KN5O8P — CID 172642536

About potassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

potassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 172642536) has the molecular formula C10H13KN5O8P and a molecular weight of 401.31 g/mol. Its IUPAC name is potassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: potassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 172642536
• Molecular Formula: C10H13KN5O8P
• Molecular Weight: 401.31 g/mol
• Exact Mass: 401.01
• IUPAC Name: potassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[K+]
• InChI: InChI=1S/C10H14N5O8P.K/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);/q;+1/p-1/t3-,5-,6-,9-;/m1./s1
• InChIKey: OCQJQCGNBKAUOV-GWTDSMLYSA-M
• XLogP: -6.20
• TPSA: 208.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.31
LogP ≤ 5	-6.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of potassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 172642536) is potassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

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

The canonical SMILES for potassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[K+].

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

The InChIKey is OCQJQCGNBKAUOV-GWTDSMLYSA-M. The full InChI is InChI=1S/C10H14N5O8P.K/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);/q;+1/p-1/t3-,5-,6-,9-;/m1./s1.

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

potassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 401.31 g/mol, XLogP of -6.20, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for potassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 172642536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).