thionicotinamide adenine dinucleotide

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 9
Total Number of Articles : 10
PubChem 4156341
Molecular Formula

C21H28N7O13P2S+

SMILES

C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=S)N

InChI

InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/p+1

synonyms
  • Thionicotinamide adenine dinucleotide
  • AMY22523
  • Thionicotinamide adenine dinucleotide, >=90%
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Properties
Property Value
MW 680.5 g/mol
HBD 8
HBA 18
Rotatable Bond Count 11
Exact Mass 680.09410414 g/mol
Monoisotopic Mass 680.09410414 g/mol
Heavy Atom Count 44
Isotope Atom Count 0
Atom Stereo Count 8
Covalent Unit Count 1
Complexity 1140
xlogp -5.3
Topological Polar Surface Area 333