2-{[6-amino-9-(2-phenoxyethyl)-9H-purin-8-yl]sulfanyl}propanoic acid

• ChemBase ID: 28127
• Molecular Formular: C16H17N5O3S
• Molecular Mass: 359.40288
• Monoisotopic Mass: 359.10521043
• SMILES: c1(n(c2c(n1)c(ncn2)N)CCOc1ccccc1)SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1nc2c(n1CCOc1ccccc1)ncnc2N)C
• InChI: InChI=1S/C16H17N5O3S/c1-10(15(22)23)25-16-20-12-13(17)18-9-19-14(12)21(16)7-8-24-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,22,23)(H2,17,18,19)
• InChIKey: GXEIYUHVXBSEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-amino-9-(2-phenoxyethyl)-9H-purin-8-yl]sulfanyl}propanoic acid
• IUPAC Traditional name: 2-{[6-amino-9-(2-phenoxyethyl)purin-8-yl]sulfanyl}propanoic acid
• Synonyms: 2-{[6-Amino-9-(2-phenoxyethyl)-9H-purin-8-yl]-thio}propanoic acid

Database IDs

• MDL Number: MFCD03272461
• PubChem SID: 160991434
• PubChem CID: 2772493

CALCULATED PROPERTIES

• Acid pKa: 3.4450197
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.3239109
• LogD (pH = 7.4): -0.9809911
• Log P: 0.8549717
• Molar Refractivity: 95.0065 cm^3
• Polarizability: 36.35693 Å^3
• Polar Surface Area: 116.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false