BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

NADP+

Graphical representations:

NADP+ image

Molecular Formula: C21 H29 N7 O17 P3 +

Natural Isotopic Abundance Mass: 744.412943

Mono-Isotopic Molecular Masses:

  • C12N14: 744.083277073
  • C13N14: 765.1537286668
  • C12N15: 751.0625213254
  • C13N15: 772.1329729192

InCHi String: InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

canonical SMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N

IUPAC
[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[[[(2S,3S,4R,5R)-5-(5-carbamoylpyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid

IUPAC traditional: IUPAC openeye: IUPAC cas
[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[[[(2S,3S,4R,5R)-5-(5-carbamoyl-1-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid

IUPAC systematic
[(2R,3R,4S,5S)-5-[[[[(2S,3S,4R,5R)-5-(5-aminocarbonylpyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxy-oxolan-3-yl]oxyphosphonic acid

PubChem Substance (SID):   85165069   148688   3308
PubChem Compound (CID):   5885
KEGG: Compound ID   C00006
CAS Registry IDs:   53-59-8   27678-67-7   10213-33-9   162195-92-8   25158-33-2
PDB Chemical Component   NAP
Miscellaneous Databases and IDs:   ChemIDplus 000053598   EINECS 200-178-1   Beilstein Handbook Reference 4-26-00-03672

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.