{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphonic acid

• ChemBase ID: 2778
• Molecular Formular: H6NO9P3
• Molecular Mass: 256.970223
• Monoisotopic Mass: 256.92554067
• SMILES: OP(=O)(O)N[P@@](=O)(O)OP(=O)(O)O
• Canonical SMILES: OP(=O)(N[P@](=O)(OP(=O)(O)O)O)O
• InChI: InChI=1S/H6NO9P3/c2-11(3,4)1-12(5,6)10-13(7,8)9/h(H2,7,8,9)(H4,1,2,3,4,5,6)
• InChIKey: PELPUMGXMYVGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[hydroxy(phosphonoamino)phosphoryl]oxy}phosphonic acid
• IUPAC Traditional name: H6NO9P3
• Synonyms: (Diphosphono)Aminophosphonic Acid

Database IDs

• PubChem SID: 46505469; 160966226
• PubChem CID: 447781

CALCULATED PROPERTIES

• Acid pKa: 0.6825835
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -9.488777
• LogD (pH = 7.4): -12.669244
• Log P: -2.5928614
• Molar Refractivity: 38.3475 cm^3
• Polarizability: 16.12442 Å^3
• Polar Surface Area: 173.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

DrugBank - DB03075

Drug information: experimental