Thiamine disulfide

• CAS: 67-16-3
• Catalog Number: ACM67163
• Category: Inhibitors
• Molecular Weight: 562.71
• Molecular Formula: C24H34N8O4S2
• Description: Thiamine disulfide, a vitamin B1 derivative, is an oxidized dimer of Thiamine. Thiamine disulfide is a potent HIV-1 inhibitor. Thiamine disulfide significantly depresses HIV-1 transactivator (Tat) activity.
• Synonyms: Daisazin
• IUPAC Name: N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide
• Canonical SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO)C
• 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)/b21-15+,22-16+
• InChI Key: GFEGEDUIIYDMOX-YHARCJFQSA-N
• Boiling Point: 886.1±65.0 °C
• Flash Point: 489.7 °C
• Density: 1.1966 g/cm³
• Solubility: Slightly soluble in DMSO, methanol
• Appearance: White solid
• Storage: Refrigerator
• Complexity: 767
• Exact Mass: 562.21444394
• Isomeric SMILES: CC1=NC=C(C(=N1)N)CN(/C(=C(/SS/C(=C(/N(C=O)CC2=CN=C(N=C2N)C)\C)/CCO)\CCO)/C)C=O
• Monoisotopic Mass: 562.21444394
• pKa: 14.10±0.10(Predicted)
• Refractive Index: 1.7400
• Shipping: Can be shipped at room temperature, where not in use may vary.
• Topological Polar Surface Area: 235 Ų