Cas no 108646-17-9 (Adenosine5'-(trihydrogen diphosphate), P'®5'-ester with 3-(aminocarbonyl)-1-a-D-arabinofuranosylpyridinium inner salt (9CI))

Adenosine5'-(trihydrogen diphosphate), P'®5'-ester with 3-(aminocarbonyl)-1-a-D-arabinofuranosylpyridinium inner salt (9CI) structure
108646-17-9 structure
Product Name:Adenosine5'-(trihydrogen diphosphate), P'®5'-ester with 3-(aminocarbonyl)-1-a-D-arabinofuranosylpyridinium inner salt (9CI)
CAS No:108646-17-9
MF:C21H27N7O14P2
MW:663.425106287003
CID:186543
PubChem ID:196623
Update Time:2025-04-19

Adenosine5'-(trihydrogen diphosphate), P'®5'-ester with 3-(aminocarbonyl)-1-a-D-arabinofuranosylpyridinium inner salt (9CI) Chemical and Physical Properties

Names and Identifiers

    • (2S,3S,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
    • Adenosine5'-(trihydrogen diphosphate), P'&reg
    • nicotinamide arabinoside adenine dinucleotide
    • (2S,3S,4R,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-(3-carbamoylpyridinium-1-yl)-4-hydroxytetrahydrofuran-3-olate (non-preferred name)
    • 5'-ester with 3-(aminocarbonyl)-1-a-D-arabinofuranosylpyridinium inner salt (9C
    • 5'-ester with 3-(aminocarbonyl)-1-a-D-arabinofuranosylpyridinium inner salt (9CI)
    • alpha-Naad
    • DTXSID60148659
    • 108646-17-9
    • CHEBI:180596
    • Adenosine5'-(trihydrogen diphosphate), P'®5'-ester with 3-(aminocarbonyl)-1-a-D-arabinofuranosylpyridinium inner salt (9CI)
    • Inchi： 1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-30,32H,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15+,16-,20+,21-/m1/s1
    • InChI Key： VOXRVZMOBSLKFE-DUYCQTTQSA-N
    • SMILES： P(=O)(O)(OP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H]([N+]2C=CC=C(C(N)=O)C=2)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: 663.10931
  • Monoisotopic Mass: 663.10912256g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 18
  • Heavy Atom Count: 44
  • Rotatable Bond Count: 11
  • Complexity: 1130
  • 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: 6
  • XLogP3: nothing
  • Topological Polar Surface Area: 321?2

Experimental Properties

  • PSA: 321.09

Adenosine5'-(trihydrogen diphosphate), P'®5'-ester with 3-(aminocarbonyl)-1-a-D-arabinofuranosylpyridinium inner salt (9CI) Related Literature

108646-17-9 (Adenosine5'-(trihydrogen diphosphate), P'®5'-ester with 3-(aminocarbonyl)-1-a-D-arabinofuranosylpyridinium inner salt (9CI)) Related Products

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