2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid

• ChemBase ID: 31504
• Molecular Formular: C8H12N4O2S
• Molecular Mass: 228.27148
• Monoisotopic Mass: 228.06809664
• SMILES: c1(nc(cc(n1)N)N)SC(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(Sc1nc(N)cc(n1)N)(C)C
• InChI: InChI=1S/C8H12N4O2S/c1-8(2,6(13)14)15-7-11-4(9)3-5(10)12-7/h3H,1-2H3,(H,13,14)(H4,9,10,11,12)
• InChIKey: ZTIUIVDLPSVJPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid
• IUPAC Traditional name: 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid
• Synonyms: 2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-2-methyl-propionic acid

Database IDs

• MDL Number: MFCD07403505
• PubChem SID: 160994811
• PubChem CID: 6501089

CALCULATED PROPERTIES

• Acid pKa: 3.2408216
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1488398
• LogD (pH = 7.4): -1.2941649
• Log P: -1.1546595
• Molar Refractivity: 60.8944 cm^3
• Polarizability: 21.857656 Å^3
• Polar Surface Area: 115.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false