N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-en-1-yldisulfanyl)pent-2-en-2-yl]formamide

• ChemBase ID: 125683
• Molecular Formular: C15H22N4O2S2
• Molecular Mass: 354.49078
• Monoisotopic Mass: 354.11841796
• SMILES: O=CN(/C(=C(\SSCC=C)/CCO)/C)Cc1cnc(nc1N)C
• Canonical SMILES: OCC/C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)/SSCC=C
• InChI: InChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18)
• InChIKey: WNCAVNGLACHSRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-en-1-yldisulfanyl)pent-2-en-2-yl]formamide
• IUPAC Traditional name: N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-en-1-yldisulfanyl)pent-2-en-2-yl]formamide
• Synonyms: Allithiamine

Database IDs

• CAS Number: 554-44-9
• PubChem SID: 162220033
• PubChem CID: 3037212
• Chemspider ID: 2301021
• Wikipedia Title: Allithiamine

CALCULATED PROPERTIES

• Acid pKa: 15.898107
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.61250216
• LogD (pH = 7.4): 0.119259454
• Log P: 0.1486677
• Molar Refractivity: 102.3386 cm^3
• Polarizability: 37.385742 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true