CAS No. 53-84-9

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Product Information

Chemical Formula: C21H27N7O14P2
Linear Formula:{C5H4N(CONH2)C4H4O(OH)2CH2OP(O)2OP(O)(OH)OCH2C4H4O(OH)2C5H2N4(NH2)}
Molecular Weight:663.43
Synonyms:NAD+; coenzyme I; 53-84-9; beta-NAD; nicotinamide adenine dinucleotide; Codehydrase I; beta-NAD+
MDL No.:MFCD00036253
EINECS / EC No.:200-184-4
Pubchem CID:5892
IUPAC Name:[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
Standard InchI:InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InchI Key:BAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES:C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
Appearance:white powder
Melting Point:N/A
Boiling Point:N/A
Density (Theoretical):N/A
Solubility:H2O: 50 mg/mL

Safety Information

Signal Word: Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338
Transportation Information:N/A
GHS Pictograms:Exclamation Mark - GHS07