7H-purin-6-amine; phosphoric acid

• ChemBase ID: 289508
• Molecular Formular: C5H8N5O4P
• Molecular Mass: 233.121881
• Monoisotopic Mass: 233.03139039
• SMILES: Nc1c2[nH]cnc2ncn1.O=P(O)(O)O
• Canonical SMILES: OP(=O)(O)O.Nc1ncnc2c1[nH]cn2
• InChI: InChI=1S/C5H5N5.H3O4P/c6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h1-2H,(H3,6,7,8,9,10);(H3,1,2,3,4)
• InChIKey: CCHNOBQMQBSRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7H-purin-6-amine; phosphoric acid
• IUPAC Traditional name: phosphoric acid; vitamin B4
• Synonyms: 7H-Purin-6-amine phosphate

Database IDs

• CAS Number: 70700-30-0
• MDL Number: MFCD00035170
• PubChem SID: 180675039
• PubChem CID: 198277

CALCULATED PROPERTIES

• Acid pKa: 10.293441
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7908963
• LogD (pH = 7.4): -0.57753056
• Log P: -0.57347023
• Molar Refractivity: 38.2195 cm^3
• Polarizability: 13.361899 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%