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β-Nicotinamide adenine dinucleotide phosphate

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Standard English name
Cas No. 53-59-8
Alias 1-((2R,3R,4S,5R)-5-((((((((2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)oxidophosphoryl)oxy)methyl)-3,4-dihydroxytetrahydrofuran-2-yl)-3-carbamoylpyridin-1-ium
Canonical Smiles NC(=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](OP(O)(O)=O)[C@@H]2O)N2C=NC3C2=NC=NC=3N)[C@@H](O)[C@H]1O
MDL No. MFCD00067537
Exact Mass 743.07545
Smiles O=P([O-])(OP(O)(OC[C@@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](N2C=NC3=C(N)N=CN=C32)O1)=O)OC[C@@H](O4)[C@@H](O)[C@@H](O)[C@@H]4[N+]5=CC=CC(C(N)=O)=C5
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Dangerous Goods GHS07
Hazard Category H315;H319;H335
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Safety Instructions P261;P264;P271;P280;P302+P352;P305+P351+P338
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Inchi InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InchiKey XJLXINKUBYWONI-NNYOXOHSSA-N
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