chempirical

Thio-nad

C21H27N7O13P2SCAS 4090-29-3679.49 g/mol

Open in Covalent MOL file
NHS−N+OOPOOHOPOOHOONNH2NNNOHOHHOHO
AlcoholEtherIminePhosphatePrimary amine

Properties

Molecular formula
C21H27N7O13P2S
Molar mass
679.49 g/mol
Exact mass
679.0863 Da
logP
-2.24Crippen estimate
Polar surface area
299.0 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
4090-29-3
SMILES
N=C([S-])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
UQYPZLRUJKCREN-NNYOXOHSSA-N
InChI
InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

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Names and synonyms

13 names · show all
  • Adenosine 5′-(trihydrogen diphosphate), P′→5′-ester with 3-(aminothioxomethyl)-1-β-D-ribofuranosylpyridinium, inner salt
  • Pyridinium, 1-β-D-ribofuranosyl-3-(thiocarbamoyl)-, hydroxide, 5′→5′-ester with adenosine 5′-(trihydrogen pyrophosphate), inner salt
  • Adenosine 5′-(trihydrogen diphosphate), P′→5′-ester with 3-(aminothioxomethyl)-1-β-D-ribofuranosylpyridinium hydroxide, inner salt
  • 1-β-D-Ribofuranosyl-3-(thiocarbamoyl)pyridinium hydroxide, 5′-ester with adenosine 5′-pyrophosphate, inner salt
  • 1-β-D-Ribofuranosyl-3-thiocarbamoylpyridinium hydroxide, ester with adenosine 5′-diphosphate, inner salt
  • Thionicotinamide-adenine dinucleotide
  • Thionicotinamide-DPN
  • Thionicotinamide-NAD
  • 3-Thionicotinamide adenine dinucleotide
  • Diphosphopyridine nucleotide, 3-pyridinecarbothioamide analog
  • 3-Thiocarbamoylpyridine adenine dinucleotide
  • (3-Thionicotinamide)AD
  • Thio-NAD+

Work with Thio-nad

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 dinucleotide53-84-978 % similar Nicotinamide adenine dinucleotide phosphate53-59-868 % similar Adenosine triphosphate56-65-564 % similar Adenosine diphosphate58-64-064 % similar NAD sodium phosphate24292-60-260 % similar Sodium nadp1184-16-359 % similar Vidarabine phosphate29984-33-654 % similar Adenosine monophosphate61-19-854 % similar

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

Elsewhere

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