CAS 86-08-8 | Adenosine 5'-(trihydrogen diphosphate), P'?5'-ester with3-acetyl-1-b-D-ribofuranosylpyridinium, inner salt | CAS Number 86-08-8

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86-08-8 | Adenosine 5'-(trihydrogen diphosphate), P'?5'-ester with3-acetyl-1-b-D-ribofuranosylpyridinium, inner salt

CAS No: 86-08-8 Catalog No: AG00GRCE MDL No:

Product Description

Catalog Number:

AG00GRCE

Chemical Name:

Adenosine 5'-(trihydrogen diphosphate), P'?5'-ester with3-acetyl-1-b-D-ribofuranosylpyridinium, inner salt

CAS Number:

86-08-8

Molecular Formula:

C22H28N6O14P2

Molecular Weight:

662.4370

IUPAC Name:

[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate

InChI:

InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1

InChI Key:

KPVQNXLUPNWQHM-RBEMOOQDSA-N

SMILES:

O[C@@H]1[C@@H](COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)O)[O-])O[C@H]([C@@H]1O)[n+]1cccc(c1)C(=O)C

EC Number:

201-649-4

Properties

Complexity:

1120

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

662.114g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

662.442g/mol

Monoisotopic Mass:

662.114g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

295A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-5.2

Literature

Title	Journal
Reactions of the flavin mononucleotide in complex I: a combined mechanism describes NADH oxidation coupled to the reduction of APAD+, ferricyanide, or molecular oxygen.	Biochemistry 20091222
A kinetic alignment of orthologous inosine-5'-monophosphate dehydrogenases.	Biochemistry 20080819
Transhydrogenation reactions catalyzed by mitochondrial NADH-ubiquinone oxidoreductase (Complex I).	Biochemistry 20071211
Structure of lactate dehydrogenase from Plasmodium vivax: complexes with NADH and APADH.	Biochemistry 20051213
Structure of Toxoplasma gondii LDH1: active-site differences from human lactate dehydrogenases and the structural basis for efficient APAD+ use.	Biochemistry 20040203
Kinetics of the transhydrogenase reaction catalyzed by mitochondrial NADH:ubiquinone oxidoreductase (complex I).	Biochemistry. Biokhimiia 20020601
Substrate specificity of mammalian pyridine nucleotide transglycosidases.	Journal of nutritional science and vitaminology 20020601