Adenosine 5'-(trihydrogen diphosphate), P'->5'-ester with (1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinyl)phenylmethanone

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Basic information

CAS: 104076-88-2
Standard SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=CCC(C(=O)c4ccccc4)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: PDQBXNVFMIWCME-XXQHZGKUSA-N
Molecular formula: C27H32N6O14P2
Average molar mass: 726.5 g/mol
Monoisotopic mass: 726.14517371

Names & identifiers

Preferred name: Adenosine 5'-(trihydrogen diphosphate), P'->5'-ester with (1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinyl)phenylmethanone
IUPAC: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-benzoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
English name: 3-benzoylpyridine-adenine dinucleotide
Molecular formula: C27H32N6O14P2
Molecular weight: 726.522302

Names & synonyms

3-Benzoylpyridine-adenine dinucleotideBz3PdAD104076-88-2DTXSID90146244RefChem:915147DTXCID0068735Adenosine 5'-(trihydrogen diphosphate), P'->5'-ester with (1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinyl)phenylmethanone[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(3-benzoylpyridin-1(4H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate

Database identifiers

CAS: 104076-88-2
PubChem CID: 196369
DTXSID: DTXSID90146244

Properties

Computed structural properties

XLogP: -3.3
Topological polar surface area: 292 Å²
Hydrogen bond donors: 7
Hydrogen bond acceptors: 19
Rotatable bonds: 12
Heavy atoms: 49
Formal charge: 0
Complexity: 1,360

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Compound notes

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