Thiazole-4-carboxamide adenine dinucleotide

HCID 73680

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Basic information

CAS: 83285-83-0
Standard SMILES: NC(=O)c1csc([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)n1
InChIKey: INQLNSVYIFCUML-QZTLEVGFSA-N
Molecular formula: C19H25N7O14P2S
Average molar mass: 669.5 g/mol
Monoisotopic mass: 669.06554367

Overview

structure given in first source

Names & identifiers

Preferred name: Thiazole-4-carboxamide adenine dinucleotide
IUPAC: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

Names & synonyms

Tiazofurin adenine dinucleotideTCADThiazole-4-carboxamide adenine dinucleotide83285-83-0RefChem:189292NSC 358285CHEMBL394276NSC358285SCHEMBL29358354BDBM19253Tiazofurin Adenine Dinucleotide (TAD)[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

Show more names

Adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 2-beta-D-ribofuranosyl-4-thiazolecarboxamide[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]hydrogen phosphateAdenosine 5'-(trihydrogen diphosphate), P'.fwdarw.5'-ester with2-.beta.-D-ribofuranosyl-4-thiazolecarboxamide

Database identifiers

CAS: 83285-83-0
PubChem CID: 73680

Properties

Computed structural properties

XLogP: -5.8
Topological polar surface area: 356 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 20
Rotatable bonds: 11
Heavy atoms: 43
Formal charge: 0
Complexity: 1,120

Chemistry & industry

Pharmacology

MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

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