Cas no 104076-88-2 (Adenosine5'-(trihydrogen diphosphate), P'®5'-ester with (1,4-dihydro-1-b-D-ribofuranosyl-3-pyridinyl)phenylmethanone (9CI))

Adenosine5'-(trihydrogen diphosphate), P'®5'-ester with (1,4-dihydro-1-b-D-ribofuranosyl-3-pyridinyl)phenylmethanone (9CI) structure
104076-88-2 structure
Product Name:Adenosine5'-(trihydrogen diphosphate), P'®5'-ester with (1,4-dihydro-1-b-D-ribofuranosyl-3-pyridinyl)phenylmethanone (9CI)
CAS No:104076-88-2
MF:C27H32N6O14P2
MW:726.522308349609
CID:207984
PubChem ID:196369
Update Time:2025-04-19

Adenosine5'-(trihydrogen diphosphate), P'®5'-ester with (1,4-dihydro-1-b-D-ribofuranosyl-3-pyridinyl)phenylmethanone (9CI) Chemical and Physical Properties

Names and Identifiers

    • [[(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
    • 3-benzoylpyridine-adenine dinucleotide
    • Adenosine5'-(trihydrogen diphosphate), P'&reg
    • [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-benzoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
    • 5'-ester with (1,4-dihydro-1-b-D-ribofuranosyl-3-pyridinyl)phenylmethanone (9CI
    • 5'-ester with (1,4-dihydro-1-b-D-ribofuranosyl-3-pyridinyl)phenylmethanone (9CI)
    • Bz3PdAD
    • 104076-88-2
    • DTXSID90146244
    • Adenosine5'-(trihydrogen diphosphate), P'®5'-ester with (1,4-dihydro-1-b-D-ribofuranosyl-3-pyridinyl)phenylmethanone (9CI)
    • Inchi： 1S/C27H32N6O14P2/c28-24-18-25(30-12-29-24)33(13-31-18)27-23(38)21(36)17(46-27)11-44-49(41,42)47-48(39,40)43-10-16-20(35)22(37)26(45-16)32-8-4-7-15(9-32)19(34)14-5-2-1-3-6-14/h1-6,8-9,12-13,16-17,20-23,26-27,35-38H,7,10-11H2,(H,39,40)(H,41,42)(H2,28,29,30)/t16-,17-,20-,21-,22-,23-,26-,27-/m1/s1
    • InChI Key： PDQBXNVFMIWCME-XXQHZGKUSA-N
    • SMILES： P(=O)(O)(OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=CCC(C(C3C=CC=CC=3)=O)=C2)O1)O)O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)O

Computed Properties

  • Exact Mass: 726.14536
  • Monoisotopic Mass: 726.145173
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 19
  • Heavy Atom Count: 49
  • Rotatable Bond Count: 12
  • Complexity: 1360
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 3
  • XLogP3: nothing
  • Topological Polar Surface Area: 292

Experimental Properties

  • Density: 1.93
  • Boiling Point: 1037.8°Cat760mmHg
  • Flash Point: 581.5°C
  • Refractive Index: 1.788
  • PSA: 291.6
  • LogP: 0.23030

Adenosine5'-(trihydrogen diphosphate), P'®5'-ester with (1,4-dihydro-1-b-D-ribofuranosyl-3-pyridinyl)phenylmethanone (9CI) Related Literature

104076-88-2 (Adenosine5'-(trihydrogen diphosphate), P'®5'-ester with (1,4-dihydro-1-b-D-ribofuranosyl-3-pyridinyl)phenylmethanone (9CI)) Related Products

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