3-aminopyridine 1,N(6)-ethenoadenine dinucleotide
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Basic information
- CAS
82773-63-5- Standard SMILES
Nc1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c4ncn4ccnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1- InChIKey
JVELNHZMYGAELO-RBEMOOQDSA-N- Molecular formula
- C22H27N7O13P2
- Average molar mass
- 659.4 g/mol
- Monoisotopic mass
- 659.11420794
Overview
structure given in first source
Names & identifiers
- Preferred name
- 3-aminopyridine 1,N(6)-ethenoadenine dinucleotide
- IUPAC
- [(2R,3S,4R,5R)-5-(3-aminopyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
- English name
- 3-aminopyridine 1,N(6)-ethenoadenine dinucleotide
- Molecular formula
- C22H27N7O13P2
- Molecular weight
- 659.436402
Names & synonyms
3-Aeadt82773-63-53-Aminopyridine 1,N(6)-ethenoadenine dinucleotideRefChem:93000Pyridinium, 3-amino-1-(5-O-(hydroxy(phosphonooxy)phosphinyl)-beta-D-ribofuranosyl)-, hydroxide, inner salt, 5'-5'-ester with 3-beta-D-ribofuranosyl-3H-imidazo(2,1-i)purine[(2R,3S,4R,5R)-5-(3-aminopyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphatePyridinium, 3- amino-1-(5-O-(hydroxy(phosphonooxy)phosphinyl)-beta-D-ribofuranosyl)-, hydroxide, inner salt, 5'-5'-ester with 3-beta-D-ribofuranosyl-3H-imidazo(2,1-i)purine
Database identifiers
- CAS
82773-63-5- PubChem CID
- 196223
Properties
Computed structural propertiesFilling in
- XLogP
- -4.3
- Topological polar surface area
- 282 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 10
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,110
Related reactions
0 records
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Compound notes
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