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3-Acetylpyridine adenine dinucleotide

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Standard English name
Cas No. 86-08-8
Alias 3-acetyl-1-((2R,3R,4S,5R)-5-((((((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)oxidophosphoryl)oxy)methyl)-3,4-dihydroxytetrahydrofuran-2-yl)pyridin-1-ium
Canonical Smiles CC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O
MDL No. MFCD00078882
Exact Mass 662.11387
Smiles CC(C1=C[N+]([C@H]2[C@H](O)[C@H](O)[C@@H](COP([O-])(OP(O)(OC[C@@H]3[C@@H](O)[C@@H](O)[C@H](N4C=NC5=C(N)N=CN=C54)O3)=O)=O)O2)=CC=C1)=O
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Dangerous Goods GHS07
Hazard Category H315;H319;H335
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Safety Instructions P271;P261;P280
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Inchi InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1
InchiKey KPVQNXLUPNWQHM-RBEMOOQDSA-N
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