Nicotinamide adenine dinucleotide

C21H27N7O14P2CAS 53-84-9663.43 g/mol

Open in Covalent MOL file
NH2ON+OOPOOHOPOO−OONNNH2NNOHHOHOHO
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

Hazards

Not classified as hazardous under GHS by 115 ECHA notifiers. Aggregated from 115 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

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 5′-ATP56-65-558 % 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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