Adenosine 5′-(tetrahydrogen triphosphate), P′′-[2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methylthiazolium-5-yl]ethyl] ester, chloride (1:1)

CAS Registry Number®

30632-11-2

CAS Name

Adenosine 5′-(tetrahydrogen triphosphate), P′′-[2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methylthiazolium-5-yl]ethyl] ester, chloride (1:1)

Molecular Formula

C22H31N9O13P3S.Cl

Cite this Page

Adenosine 5′-(tetrahydrogen triphosphate), P′′-[2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methylthiazolium-5-yl]ethyl] ester, chloride (1:1).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=30632-11-2 (retrieved 2024-11-22) (CAS RN: 30632-11-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C22H30N9O13P3S.ClH/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31;/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39);1H/t14-,17-,18-,22-;/m1./s1

InChIKey

InChIKey=KGIJTFBAMIASMT-IDNYBEDLSA-N

SMILES

O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(OP(OP(OCCC4=C(C)[N+](CC=5C(N)=NC(C)=NC5)=CS4)(=O)O)(=O)O)(=O)O)[C@H]1O.[Cl-]

Canonical SMILES

[Cl-].O=P(O)(OCCC=1SC=[N+](C1C)CC2=CN=C(N=C2N)C)OP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC=5C(=NC=NC54)N)C(O)C3O

Other Names for this Substance

  • Adenosine 5′-(tetrahydrogen triphosphate), P′′-[2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methylthiazolium-5-yl]ethyl] ester, chloride (1:1)
  • Thiamine, monoester with adenosine 5′-(tetrahydrogen triphosphate)

CAS INSIGHTSTM
Targeted protein degrader structure, illustration