N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-{3-[(2-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-5-hydroxypent-2-en-3-yl)disulfanyl]-5-hydroxypent-2-en-2-yl}formamide

• ChemBase ID: 102781
• Molecular Formular: C24H34N8O4S2
• Molecular Mass: 562.70796
• Monoisotopic Mass: 562.21444361
• SMILES: Cc1ncc(CN(C=O)/C(=C(\CCO)/SS/C(=C(\C)/N(Cc2cnc(C)nc2N)C=O)/CCO)/C)c(N)n1
• Canonical SMILES: OCC/C(=C(\N(Cc1cnc(nc1N)C)C=O)/C)/SS/C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)/CCO
• InChI: InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)
• InChIKey: GFEGEDUIIYDMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-{3-[(2-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-5-hydroxypent-2-en-3-yl)disulfanyl]-5-hydroxypent-2-en-2-yl}formamide
• IUPAC Traditional name: N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-{3-[(2-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-5-hydroxypent-2-en-3-yl)disulfanyl]-5-hydroxypent-2-en-2-yl}formamide
• Synonyms: THIAMINE DISULFIDE

Database IDs

• CAS Number: 67-16-3
• EC Number: 200-644-4
• PubChem SID: 162090206
• PubChem CID: 3001376

CALCULATED PROPERTIES

• Acid pKa: 15.597061
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -3.9577823
• LogD (pH = 7.4): -2.4396706
• Log P: -2.379988
• Molar Refractivity: 159.2602 cm^3
• Polarizability: 57.3513 Å^3
• Polar Surface Area: 184.68 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: LQ2665000