N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-{5-hydroxy-3-[(oxolan-2-ylmethyl)disulfanyl]pent-2-en-2-yl}formamide

• ChemBase ID: 127502
• Molecular Formular: C17H26N4O3S2
• Molecular Mass: 398.54334
• Monoisotopic Mass: 398.14463271
• SMILES: O=CN(/C(=C(\SSCC1OCCC1)/CCO)/C)Cc1cnc(nc1N)C
• Canonical SMILES: OCC/C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)/SSCC1CCCO1
• InChI: InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)
• InChIKey: JTLXCMOFVBXEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-{5-hydroxy-3-[(oxolan-2-ylmethyl)disulfanyl]pent-2-en-2-yl}formamide
• IUPAC Traditional name: N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-{5-hydroxy-3-[(oxolan-2-ylmethyl)disulfanyl]pent-2-en-2-yl}formamide
• Synonyms: Fursultiamine

Database IDs

• CAS Number: 804-30-8
• PubChem SID: 162221821
• PubChem CID: 3036929; 3002119
• Chemspider ID: 2273321
• Unique Ingredient Identifier: 05J61265PX
• Wikipedia Title: Fursultiamine

CALCULATED PROPERTIES

• Acid pKa: 15.898107
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2163535
• LogD (pH = 7.4): -0.49594283
• Log P: -0.46670607
• Molar Refractivity: 111.541 cm^3
• Polarizability: 41.296803 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: OTC