5-[({[5-hydroxy-4-(hydroxymethyl)-6-(2H3)methylpyridin-3-yl](2H2)methyl}disulfanyl)(2H2)methyl]-4-(hydroxymethyl)-2-(2H3)methylpyridin-3-ol hydrate

• ChemBase ID: 177218
• Molecular Formular: C16H22N2O5S2
• Molecular Mass: 386.48628
• Monoisotopic Mass: 386.09701381
• SMILES: S(SCc1cnc(c(c1CO)O)C)Cc1cnc(c(c1CO)O)C.O
• Canonical SMILES: OCc1c(CSSCc2cnc(c(c2CO)O)C)cnc(c1O)C.O
• InChI: InChI=1S/C16H20N2O4S2.H2O/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20;/h3-4,19-22H,5-8H2,1-2H3;1H2
• InChIKey: ZYHCOKPYVZEDHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[5-hydroxy-4-(hydroxymethyl)-6-(^2H₃)methylpyridin-3-yl](^2H₂)methyl}disulfanyl)(^2H₂)methyl]-4-(hydroxymethyl)-2-(^2H₃)methylpyridin-3-ol hydrate
• IUPAC Traditional name: 5-[({[5-hydroxy-4-(hydroxymethyl)-6-(^2H₃)methylpyridin-3-yl](^2H₂)methyl}disulfanyl)(^2H₂)methyl]-4-(hydroxymethyl)-2-(^2H₃)methylpyridin-3-ol hydrate
• Synonyms: 3,3'-[Dithiobis(methylene)]bis[5-hydroxy-6-methyl-4-pyridinemethanol-d10 Dihydrochloride Hydrate; Dipyridoxolyldisulfide-d10 Dihydrochloride Hydrate; Bis(2-methyl-3-hydroxy-4-hydroxymethylpyridyl-5-methyl)-d10 Disulfide Dihydrochloride Hydrate; Bonifen-d10 Dihydrochloride Hydrate; Bonol-d10 Dihydrochloride Hydrate; Encefabol-d10 Dihydrochloride Hydrate; Epocan-d10 Dihydrochloride Hydrate; Pyridoxine Disulfide-d10 Dihydrochloride Hydrate; Pyridoxine-5-disulfide-d10 Dihydrochloride Hydrate; Pyrithioxin-d10 Dihydrochloride Hydrate; Pyroxidine-5-disulfide-d10 Dihydrochloride Hydrate; Vitamin B6 Disulfide-d10 Dihydrochloride Hydrate; Pyritinol-d10 Dihydrochloride Hydrate

Database IDs

• PubChem SID: 164233128
• PubChem CID: 71751901

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.40329513
• Log P: 0.43311873
• Molar Refractivity: 98.7796 cm^3
• Polarizability: 37.801994 Å^3
• Polar Surface Area: 106.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.136699
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.3711117

DETAILS

Toronto Research Chemicals - P997422

A labelled nootropic used in the prevention and treatment of cerebrovascular diseases.

REFERENCES

• Darge et al.: Aezneim.-Forsch., 19, 5, (1969)
• Hoyer, S. et al.: Aezneim.-Forsch., 27 671 (1969)
• Cooper, A.J. et al.: Pharmacotherapeutica, 2, 317 (1969)
• Tazaki, Y. et al.: J. Int. Med. Res., 8, 118 (1969)