Thio-NAD

CAS Registry Number®

4090-29-3

CAS Name

Thio-NAD

Molecular Formula

C21H27N7O13P2S

Cite this Page

Thio-NAD.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=4090-29-3 (retrieved 2024-12-18) (CAS RN: 4090-29-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChIKey

InChIKey=UQYPZLRUJKCREN-NNYOXOHSSA-N

SMILES

O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(OP(OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[N+]=5C=C(C(N)=S)C=CC5)(=O)[O-])(=O)O)[C@H]1O

Canonical SMILES

O=P([O-])(OCC1OC([N+]=2C=CC=C(C2)C(=S)N)C(O)C1O)OP(=O)(O)OCC3OC(N4C=NC=5C(=NC=NC54)N)C(O)C3O

Other Names for this Substance

  • Adenosine 5′-(trihydrogen diphosphate), P′→5′-ester with 3-(aminothioxomethyl)-1-β-D-ribofuranosylpyridinium, inner salt
  • Pyridinium, 1-β-D-ribofuranosyl-3-(thiocarbamoyl)-, hydroxide, 5′→5′-ester with adenosine 5′-(trihydrogen pyrophosphate), inner salt
  • Adenosine 5′-(trihydrogen diphosphate), P′→5′-ester with 3-(aminothioxomethyl)-1-β-D-ribofuranosylpyridinium hydroxide, inner salt
  • 1-β-D-Ribofuranosyl-3-(thiocarbamoyl)pyridinium hydroxide, 5′-ester with adenosine 5′-pyrophosphate, inner salt
  • 1-β-D-Ribofuranosyl-3-thiocarbamoylpyridinium hydroxide, ester with adenosine 5′-diphosphate, inner salt

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CAS INSIGHTSTM
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