3-(aminocarbonyl)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]pyridini (Q27463790)

Nicotinamide guanine dinucleotide (English)

19 October 2016

chemical formula

C₂₁H₂₈N₇O₁₅P₂⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4NC(=NC5=O)N)O)O)O)O)C(=O)N

1 reference

Nicotinamide guanine dinucleotide (English)

19 October 2016

isomeric SMILES

C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4NC(=NC5=O)N)O)O)O)O)C(=O)N

1 reference

Nicotinamide guanine dinucleotide (English)

InChI=1S/C21H27N7O15P2/c22-16(33)8-2-1-3-27(4-8)19-14(31)12(29)9(41-19)5-39-44(35,36)43-45(37,38)40-6-10-13(30)15(32)20(42-10)28-7-24-11-17(28)25-21(23)26-18(11)34/h1-4,7,9-10,12-15,19-20,29-32H,5-6H2,(H6-,22,23,25,26,33,34,35,36,37,38)/p+1/t9-,10-,12-,13-,14-,15-,19-,20-/m1/s1

19 October 2016

Identifiers

InChI

1 reference

Nicotinamide guanine dinucleotide (English)

NCFRZZVNRVEQJK-NAJQWHGHSA-O

19 October 2016

InChIKey

1 reference

Nicotinamide guanine dinucleotide (English)

19 October 2016

1 reference

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl (English)

19 October 2016

1 reference