2-(6-amino-9H-purin-9-yl)acetic acid dihydrochloride

• ChemBase ID: 271520
• Molecular Formular: C7H9Cl2N5O2
• Molecular Mass: 266.08466
• Monoisotopic Mass: 265.01332991
• SMILES: n1(c2c(nc1)c(ncn2)N)CC(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)Cn1cnc2c1ncnc2N.Cl.Cl
• InChI: InChI=1S/C7H7N5O2.2ClH/c8-6-5-7(10-2-9-6)12(3-11-5)1-4(13)14;;/h2-3H,1H2,(H,13,14)(H2,8,9,10);2*1H
• InChIKey: XANAZAGBFZFBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-amino-9H-purin-9-yl)acetic acid dihydrochloride
• IUPAC Traditional name: (6-aminopurin-9-yl)acetic acid dihydrochloride
• Synonyms: 2-(6-amino-9H-purin-9-yl)acetic acid dihydrochloride

Database IDs

• MDL Number: MFCD17977141
• PubChem SID: 164327430
• PubChem CID: 50988400

CALCULATED PROPERTIES

• Acid pKa: 3.3841758
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9168265
• LogD (pH = 7.4): -4.1878796
• Log P: -2.4945605
• Molar Refractivity: 47.5806 cm^3
• Polarizability: 17.648245 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.017

Product Information

• Purity: 95%