Basic information
- Standard SMILES
NC(=O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)C=CC1- InChIKey
BOPGDPNILDQYTO-UHFFFAOYSA-N- Molecular formula
- C21H29N7O14P2
- Average molar mass
- 665.4 g/mol
- Monoisotopic mass
- 665.12477187
Overview
NADH is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Names & identifiers
- Preferred name
- Dihydronicotinamide formycin dinucleotide
- IUPAC
- [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
- English name
- dihydronicotinamide formycin dinucleotide
- Molecular formula
- C21H29N7O14P2
- Molecular weight
- 665.45
Names & synonyms
Dihydronicotinamide formycin dinucleotideNFDH74927-11-0[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate((5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl) (5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl)methyl hydrogen phosphateRefChem:133894Dihydronicotinamide-adenine dinucleotideCERAPP_26258SCHEMBL12253377SCHEMBL29740660DTXSID20861594dihydronicotinamide adenine dinu-cleotide
Show more names
D-Ribitol, 1-C-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-, 5-(trihydrogen diphosphate), P'→5'-ester with 1,4-dihydro-1-β-D-ribofuranosyl-3-pyridinecarboxamide, (1S)- (9CI)
NS00041065[5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(3-carbamoylpyridin-1(4H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphateD-Ribitol, 1-C-(7-amino-1H-pyrazolo(4,3-d)pyrimidin-3-yl)-1,4-anhydro-, 5-(trihydrogen diphosphate), 5-5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide, (S)-
Database identifiers
- CAS
74927-11-0- PubChem CID
- 928
- DTXSID
DTXSID20861594
Properties
Computed structural properties
- XLogP
- -5.7
- Topological polar surface area
- 318 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 11
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,230
Physicochemical properties
- Boiling point
- 1101.3 · 1101.3±75.0 °C(Predicted)
- Density
- 1.868 · 1.868±0.06 g/cm3(Predicted)
- pka
- 1.13 · 1.13±0.50(Predicted)
Related reactions
5 records
Linked notes
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