1H-purin-6-amine; phosphoric acid

• ChemBase ID: 109742
• Molecular Formular: C5H8N5O4P
• Molecular Mass: 233.121881
• Monoisotopic Mass: 233.03139039
• SMILES: OP(=O)(O)O.Nc1c2ncnc2nc[nH]1
• Canonical SMILES: OP(=O)(O)O.Nc1[nH]cnc2c1ncn2
• 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: 1H-purin-6-amine; phosphoric acid
• IUPAC Traditional name: 6-amino-1H-purine; phosphoric acid
• Synonyms: ADENINE PHOSPHATE

Database IDs

• CAS Number: 52175-10-7
• PubChem SID: 162095342
• PubChem CID: 198277

CALCULATED PROPERTIES

• Acid pKa: 6.210703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7909308
• LogD (pH = 7.4): -1.5279089
• Log P: -0.7221876
• Molar Refractivity: 36.909798 cm^3
• Polarizability: 13.365445 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212407

MP Biomedicals Rare Chemical collection