[(5-amino-3,4-dihydroxyoxolan-2-yl)methoxy]phosphonic acid

• ChemBase ID: 128956
• Molecular Formular: C5H12NO7P
• Molecular Mass: 229.125041
• Monoisotopic Mass: 229.03513836
• SMILES: C(C1C(C(C(O1)N)O)O)OP(=O)(O)O
• Canonical SMILES: NC1OC(C(C1O)O)COP(=O)(O)O
• InChI: InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)
• InChIKey: SKCBPEVYGOQGJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-amino-3,4-dihydroxyoxolan-2-yl)methoxy]phosphonic acid
• IUPAC Traditional name: phosphoribosylamine
• Synonyms: Phosphoribosylamine

Database IDs

• CAS Number: 14050-66-9
• PubChem SID: 162223258
• PubChem CID: 3082052; 150
• MeSH Name: Phosphoribosylamine
• Wikipedia Title: Phosphoribosylamine

CALCULATED PROPERTIES

• Acid pKa: 1.2256231
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.6140625
• LogD (pH = 7.4): -4.789672
• Log P: -3.5453453
• Molar Refractivity: 42.4913 cm^3
• Polarizability: 18.048212 Å^3
• Polar Surface Area: 142.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true