chempirical

Nicotinamide adenine dinucleotide phosphate

C21H28N7O17P3CAS 53-59-8743.41 g/mol

Open in Covalent MOL file
NH2ON+OOPOOHOPOO−OONNH2NNNOPOOHOHOHHOHO
AlcoholEtherPhosphatePrimary amine

Properties

Molecular formula
C21H28N7O17P3
Molar mass
743.41 g/mol
Exact mass
743.0755 Da
logP
-2.75Crippen estimate
Polar surface area
368.6 Ų
H-bond donors / acceptors
9 / 18
Rotatable bonds
13
Stereocentres
R, R, R, R, R, R, S, Rin SMILES atom order

Identifiers

CAS number
53-59-8
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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey
XJLXINKUBYWONI-NNYOXOHSSA-N
InChI
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

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Names and synonyms

20 names · show all
  • Adenosine 5′-(trihydrogen diphosphate), 2′-(dihydrogen phosphate), 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 2′-(dihydrogen phosphate) 5′-(trihydrogen pyrophosphate), inner salt
  • Adenosine 5′-(trihydrogen diphosphate), 2′-(dihydrogen phosphate), P′→5′-ester with 3-(aminocarbonyl)-1-β-D-ribofuranosylpyridinium hydroxide, inner salt
  • Adenine-nicotinamide dinucleotide phosphate
  • Codehydrase II
  • Codehydrogenase II
  • Coenzyme II
  • NADP
  • NAD phosphate
  • Cozymase II
  • Nicotinamide-adenine dinucleotide phosphate
  • TPN
  • NADP+
  • β-NADP
  • β-TPN
  • Triphosphopyridine nucleotide
  • TPN (nucleotide)
  • β-Nicotinamide adenine dinucleotide phosphate
  • 52: PN: WO2004076659 FIGURE: 7 claimed sequence
  • Coenzyme 2

Work with Nicotinamide adenine dinucleotide phosphate

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 dinucleotide53-84-987 % similar Sodium nadp1184-16-376 % similar Thio-nad4090-29-368 % similar NAD sodium phosphate24292-60-267 % similar Adenosine diphosphate58-64-056 % similar Adenosine triphosphate56-65-555 % similar Sodium adenosine 5′-diphosphate20398-34-954 % similar Atp disodium987-65-553 % similar

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

Elsewhere

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