chempirical

Nicotinamide adenine dinucleotide

C21H27N7O14P2CAS 53-84-9663.43 g/mol

Open in Covalent MOL file
NH2ON+OOPOOHOPOO−OONNH2NNNOHOHHOHO
AlcoholEtherPhosphatePrimary amine

Properties

Molecular formula
C21H27N7O14P2
Molar mass
663.43 g/mol
Exact mass
663.1091 Da
Melting point
140–142 °C (decomposes)
logP
-2.86Crippen estimate
Polar surface area
322.1 Ų
H-bond donors / acceptors
8 / 17
Rotatable bonds
11
Stereocentres
R, R, R, R, R, S, S, Rin SMILES atom order

Identifiers

CAS number
53-84-9
SMILES
N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey
BAWFJGJZGIEFAR-NNYOXOHSSA-N
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

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Names and synonyms

23 names · show all
  • Adenosine 5′-(trihydrogen diphosphate), P′→5′-ester with 3-(aminocarbonyl)-1-β-D-ribofuranosylpyridinium, inner salt
  • Pyridinium, 3-carbamoyl-1-β-D-ribofuranosyl-, hydroxide, 5′→5′-ester with adenosine 5′-(trihydrogen pyrophosphate), inner salt
  • Adenosine 5′-(trihydrogen diphosphate), P′→5′-ester with 3-(aminocarbonyl)-1-β-D-ribofuranosylpyridinium hydroxide, inner salt
  • Codehydrase I
  • Codehydrogenase I
  • Coenzyme I
  • Diphosphopyridine nucleotide
  • DPN
  • Cozymase I
  • NAD
  • Nadide
  • Nicotinamide-adenine dinucleotide
  • Oxidized diphosphopyridine nucleotide
  • Adenine-nicotinamide dinucleotide
  • NAD+
  • Enzopride
  • β-NAD
  • β-Diphosphopyridine nucleotide
  • β-Nicotinamide adenine dinucleotide
  • β-NAD+
  • NSC 20272
  • CO-I
  • β-Nicotinamide adenine dinucleotide hydrate

Work with Nicotinamide adenine dinucleotide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Nicotinamide adenine dinucleotide phosphate53-59-887 % similar Thio-nad4090-29-378 % similar Sodium nadp1184-16-365 % similar NAD sodium phosphate24292-60-264 % similar Adenosine diphosphate58-64-059 % similar Adenosine triphosphate56-65-558 % similar Adenosine 5'-diphosphate dipotassium salt114702-55-558 % similar Adenosine-5′-diphosphate disodium salt16178-48-658 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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