N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2Z)-5-hydroxy-3-(propyldisulfanyl)pent-2-en-2-yl]formamide

• ChemBase ID: 129143
• Molecular Formular: C15H24N4O2S2
• Molecular Mass: 356.50666
• Monoisotopic Mass: 356.13406803
• SMILES: O=CN(/C(=C(\SSCCC)/CCO)/C)Cc1cnc(nc1N)C
• Canonical SMILES: OCC/C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)/SSCCC
• InChI: InChI=1S/C15H24N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h8,10,20H,4-7,9H2,1-3H3,(H2,16,17,18)/b14-11-
• InChIKey: UDCIYVVYDCXLSX-KAMYIIQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2Z)-5-hydroxy-3-(propyldisulfanyl)pent-2-en-2-yl]formamide
• IUPAC Traditional name: prosultiamine hydrochloride
• Synonyms: Prosultiamine

Database IDs

• CAS Number: 59-58-5
• PubChem SID: 162223442
• PubChem CID: 5355019; 3032279
• Chemspider ID: 4511078
• Unique Ingredient Identifier: UI32MM3XE3
• Wikipedia Title: Prosultiamine

CALCULATED PROPERTIES

• Acid pKa: 15.898107
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4949691
• LogD (pH = 7.4): 0.23148447
• Log P: 0.2608131
• Molar Refractivity: 102.4485 cm^3
• Polarizability: 37.62905 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only