NAD dimers
Basic information
- CAS
66844-06-2- Standard SMILES
NC(=O)c1ccc[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]2[O-])c1.NC(=O)c1ccc[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]2[O-])c1- InChIKey
BJLZXPGIQWRIKI-JJVDBIKMSA-N- Molecular formula
- C42H54N14O28P4
- Average molar mass
- 1,326.9 g/mol
- Monoisotopic mass
- 1,326.2182451
Names & identifiers
- Preferred name
- NAD dimers
- IUPAC
- (2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
- English name
- NAD dimers
- Molecular formula
- C21H27N7O14P2
- Molecular weight
- 663.43
Names & synonyms
NAD Dimers66844-06-2Nicotinamide adenine dinucleotide dimersDTXSID10216973Adenosine 5'-(trihydrogen-diphosphate), 5'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt, dimerRefChem:164387DTXCID40139464(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olateADENOSINE 5-(TRIHYDROGEN-DIPHOSPHONATE),5-5- ESTE...
Database identifiers
- CAS
66844-06-2- PubChem CID
- 196444
- DTXSID
DTXSID10216973
Properties
Computed structural properties
- Topological polar surface area
- 642 Ų
- Hydrogen bond donors
- 14
- Hydrogen bond acceptors
- 36
- Rotatable bonds
- 22
- Heavy atoms
- 88
- Formal charge
- 0
- Complexity
- 1,130
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Compound notes
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