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

• ChemBase ID: 28116
• Molecular Formular: C6H8N4O2S
• Molecular Mass: 200.21832
• Monoisotopic Mass: 200.03679652
• SMILES: n1c(nc(cc1N)N)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc(N)cc(n1)N
• InChI: InChI=1S/C6H8N4O2S/c7-3-1-4(8)10-6(9-3)13-2-5(11)12/h1H,2H2,(H,11,12)(H4,7,8,9,10)
• InChIKey: JKAISOKGXPAILZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4,6-diaminopyrimidin-2-yl)sulfanyl]acetic acid
• Synonyms: [(4,6-Diaminopyrimidin-2-yl)thio]acetic acid; 2-((4,6-diaminopyrimidin-2-yl)thio)acetic acid

Database IDs

• CAS Number: 6638-40-0
• MDL Number: MFCD02228572
• PubChem SID: 160991423
• PubChem CID: 241013

CALCULATED PROPERTIES

• Acid pKa: 3.0624266
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1518507
• LogD (pH = 7.4): -2.2757385
• Log P: -2.1484725
• Molar Refractivity: 51.6872 cm^3
• Polarizability: 18.215864 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