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

• ChemBase ID: 13135
• Molecular Formular: C8H12N4O2S
• Molecular Mass: 228.27148
• Monoisotopic Mass: 228.06809664
• SMILES: c1(nc(cc(n1)N)N)SC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)Sc1nc(N)cc(n1)N
• InChI: InChI=1S/C8H12N4O2S/c1-2-4(7(13)14)15-8-11-5(9)3-6(10)12-8/h3-4H,2H2,1H3,(H,13,14)(H4,9,10,11,12)
• InChIKey: SXVWYWGXRFRYMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 436088-61-8
• MDL Number: MFCD03043400
• PubChem SID: 160976442
• PubChem CID: 3148944

CALCULATED PROPERTIES

• Acid pKa: 3.284724
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0586936
• LogD (pH = 7.4): -1.194264
• Log P: -1.0642389
• Molar Refractivity: 60.7051 cm^3
• Polarizability: 21.857206 Å^3
• Polar Surface Area: 115.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false