Thio-NAD

C21H27N7O13P2SCAS 4090-29-3679.49 g/mol

Open in Covalent MOL file
NHS−N+OOPOOHOPOHOOONNNH2NNOHHOHOHO
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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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 5′-ATP56-65-564 % 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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