Basic information
- CAS
102686-21-5- Standard SMILES
Cc1cc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)cc1C- InChIKey
NDJMRNDYWSNOQN-RBEMOOQDSA-N- Molecular formula
- C22H30N6O13P2
- Average molar mass
- 648.5 g/mol
- Monoisotopic mass
- 648.13460903
Overview
pyridinium analog of NAD; structure given in first source
Names & identifiers
- Preferred name
- 3,4-Dimethylpyridine adenine dinucleotide
- IUPAC
- [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3,4-dimethylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
- English name
- 3,4-dimethylpyridine adenine dinucleotide
- Molecular formula
- C22H30N6O13P2
- Molecular weight
- 648.453522
Names & synonyms
3,4-Dimethylpyridine adenine dinucleotide3,4-Dmpad102686-21-5DTXSID30145453RefChem:91226DTXCID3067944Adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3,4-dimethyl-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt
Database identifiers
- CAS
102686-21-5- PubChem CID
- 128151
- DTXSID
DTXSID30145453
Properties
Computed structural properties
- XLogP
- -4.2
- Topological polar surface area
- 278 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 10
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,060
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…