AG002D7U

20111-18-6 | Adenosine 5'-(trihydrogen diphosphate), P'→5'-ester with 3-(aminocarbonyl)-1-β-D-ribofuranosylpyridinium, inner salt, sodium salt (1:1)

AG002D7U

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CAS Number	20111-18-6
Catalog Number	AG002D7U(AGN-PC-0QRXNQ)
Chemical Name	Adenosine 5'-(trihydrogen diphosphate), P'→5'-ester with 3-(aminocarbonyl)-1-β-D-ribofuranosylpyridinium, inner salt, sodium salt (1:1)
IUPAC Name	sodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
InChI	InChI=1S/C21H27N7O14P2.Na/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);/q;+1/p-1/t10-,11-,13-,14-,15-,16-,20-,21-;/m1./s1
InChI Key	OGCURMAMSJFXSG-QYZPTAICSA-M
MDL Number	MFCD00148917
Molecular Formula	C21H27N7NaO14P2
Molecular Weight	686.4149
SMILES	O[C@@H]1[C@H](O)[C@@H](COP(O)(OP([O-])(OC[C@@H]2[C@@H](O)[C@@H](O)[C@]([N+]3=CC=CC(C(N)=O)=C3)(O2)[H])=O)=O)O[C@]1(N4C=NC5=C(N)N=CN=C45)[H].[Na+]
UNII	B1N53L892B
Synonyms	Adenine Dinucleotide, Dihydronicotinamide, Coenzyme I, Dihydronicotinamide Adenine Dinucleotide, Dinucleotide, Dihydronicotinamide Adenine, Dinucleotide, Nicotinamide-Adenine, Diphosphopyridine Nucleotide, DPN, NAD, NADH, Nadide, Nicotinamide Adenine Dinucleotide, Nicotinamide-Adenine Dinucleotide, Nucleotide, Diphosphopyridine, UNII-B1N53L892B, 20111-18-6, B1N53L892B, Coenzyme 1, beta-DPN, beta-NAD, COZYMASE, diphosphopyridine nucleotide, Nadide sodium, Nad sodium salt, beta-Dpn sodium salt, NAD, Nicotinamide-adenine dinucleotide monosodium salt, beta-Nicotinamide Adenine Dinucleotide Sodium Salt, C21H27N7O14P2.Na, MFCD00148917, Adenosine 5'-(trihydrogen diphosphate), p'->5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt, sodium salt (1:1), beta-Nicotinamide adenine dinucleotide sodium, X3711, beta-Nicotinamide adenine dinucleotide sodium salt from Saccharomyces cerevisiae, nadide, NAD-Na, DPN,

Complexity	1110
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Exact Mass	685.091g/mol
Formal Charge	0
Heavy Atom Count	45
Hydrogen Bond Acceptor Count	18
Hydrogen Bond Donor Count	6
Isotope Atom Count	0
Molecular Weight	685.411g/mol
Monoisotopic Mass	685.091g/mol
Rotatable Bond Count	11
Topological Polar Surface Area	324A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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