(2R,3R,3aR,4aR,5S,6S,7S,8aR,9aR)-2-(6-Amino-9H-purin-9-yl)-3,4a,6-trihydroxy-5-(((E)-2-methylbut-2-enoyl)oxy)decahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-carboxylic acid
Basic information
- CAS
72283-62-6- Standard SMILES
C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H]2C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@H]3O[C@]21O- InChIKey
ODEIJYDLVZTHFG-UUEXXCRHSA-N- Molecular formula
- C21H25N5O10
- Average molar mass
- 507.5 g/mol
- Monoisotopic mass
- 507.16014201
Names & identifiers
- Preferred name
- (2R,3R,3aR,4aR,5S,6S,7S,8aR,9aR)-2-(6-Amino-9H-purin-9-yl)-3,4a,6-trihydroxy-5-(((E)-2-methylbut-2-enoyl)oxy)decahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-carboxylic acid
- IUPAC
- (1R,3R,4R,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,4,12-trihydroxy-13-[(E)-2-methylbut-2-enoyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylic acid
Names & synonyms
72283-62-6(2R,3R,3aR,4aR,5S,6S,7S,8aR,9aR)-2-(6-Amino-9H-purin-9-yl)-3,4a,6-trihydroxy-5-(((E)-2-methylbut-2-enoyl)oxy)decahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-carboxylic acidD-arabino-alpha-L-ido-7-Undeculo-7,3-pyranose-1,4-furanuronic acid,1-(6-amino-9H-purin-9-yl)-6,10-anhydro-1,5-dideoxy-, 8-((2E)-2-methyl-2-butenoate), (7R)-
Database identifiers
- CAS
72283-62-6- PubChem CID
- 6440488
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 222 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 5
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 924
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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