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
CAS: 53-84-9
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
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

Molecular Processing

Molecular formula
C21H27N7O14P2
Molecular weight
663.43
Exact mass
663.1091
XLogP
-3.65
TPSA
321.09
H-bond donors
7
H-bond acceptors
17
Rotatable bonds
11
Heavy atoms
44
Rings
5
Aromatic rings
3
Saturated rings
2
Aliphatic rings
2
Stereo centers
10
Undefined stereo
10
Formal charge
0
Heteroatoms
23
Covalent units
1
Fraction Csp3
0.476
Molar refractivity
137.16

Supplementary Information

InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-N
Synonyme
nadide53-84-9coenzyme Ibeta-NADCodehydrogenase ICodehydrase Inicotinamide adenine dinucleotidediphosphopyridine nucleotideCozymase Ibeta-Diphosphopyridine nucleotideEnzoprideCOZYMASENadidumNicotinamide-adenine dinucleotidecodehydrogenaseNadidaPyridine, nucleotide diphosphateAdenine-nicotinamide dinucleotideNicotineamide adenine dinucleotideNadidum [INN-Latin]Nadida [INN-Spanish].beta.-NADNadide [USAN:INN:BAN:JAN]EINECS 200-184-4NSC 20272BRN 35841330U46U6E8UKNADIDE [USAN]NADIDUM [HPUS]NADIDE [INN]
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