Octotiamine

CAS Registry Number®

137-86-0

CAS Name

Octotiamine

Molecular Formula

C23H36N4O5S3

Molecular Mass

544.75

Cite this Page

Octotiamine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=137-86-0 (retrieved 2024-11-22) (CAS RN: 137-86-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    106-109 °C

Source(s)

  • (1) Drugs - Synonyms and Properties data were obtained from Ashgate Publishing Co. (US)

Other Names and Identifiers

InChI

InChI=1S/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26)

InChIKey

InChIKey=VJTXQHYNRDGLON-UHFFFAOYSA-N

SMILES

C(N(C(=C(SSCCC(CCCCC(OC)=O)SC(C)=O)CCO)C)C=O)C=1C(N)=NC(C)=NC1

Canonical SMILES

O=CN(C(=C(SSCCC(SC(=O)C)CCCCC(=O)OC)CCO)C)CC1=CN=C(N=C1N)C

Other Names for this Substance

  • Octanoic acid, 6-(acetylthio)-8-[[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-(2-hydroxyethyl)-1-propen-1-yl]dithio]-, methyl ester
  • Octanoic acid, 6-(acetylthio)-8-[[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-(2-hydroxyethyl)-1-propenyl]dithio]-, methyl ester
  • Neuvitan
  • Thiamine(7-methoxycarbonyl-3-acetylthioheptyl) disulfide
  • Octotiamine

View All

Deleted or Replaced CAS Registry Numbers

139369-65-6

CAS INSIGHTSTM
Targeted protein degrader structure, illustration