Chemical Compound

C21H27N7O13P2S

CAS Registry Number 4090-29-3
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C21H27N7O13P2S chemical structure
Primary Record

C21H27N7O13P2S

In stock
3,940 g
Purity
98.7 %
CAS
4090-29-3

Compound Identifiers & Properties

CAS
4090-29-3
PubChem CID
131704262
SMILES
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=N)[S-]
Canonical SMILES
N=C([S-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1

Names & Synonyms

  • C21H27N7O13P2S
  • DB03893
  • THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE
  • [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
  • 4090-29-3