Basic information
- CAS
125790-82-1- Standard SMILES
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](OC(C)=O)[C@H]1Br- InChIKey
ZTAKVKMLLYGITM-SZRLZVLASA-N- Molecular formula
- C14H15BrN4O6
- Average molar mass
- 415.2 g/mol
Names & identifiers
- Preferred name
- 9-(2,5-Di-O-acetyl-3-bromo-3-deoxy-beta-D-xylofuranosyl)-1,9-dihydro-6H-purin-6-one
- IUPAC
- [(2R,3S,4S,5R)-4-acetyloxy-3-bromo-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
Names & synonyms
Bromoester 24XHG1B684SDidanosine impurity M bromoester 2UNII-4XHG1B684S3'-Deoxy-4'-bromo-inosine 2',5'-Diacetate9-(2,5-Di-O-acetyl-3-bromo-3-deoxy-beta-D-xylofuranosyl)-1,9-dihydro-6H-purin-6-one125790-82-16H-Purin-6-one, 9-(2,5-di-O-acetyl-3-bromo-3-deoxy-beta-D-xylofuranosyl)-1,9-dihydro-SCHEMBL5465292SCHEMBL7060133ZTAKVKMLLYGITM-SZRLZVLASA-NQ27260638
Show more names
9-(2,5-di-O-acetyl-3-bromo-3-deoxy-beta-D-xylofuranosyl)hypoxanthine6H-PURIN-6-ONE, 9-(2,5-DI-O-ACETYL-3-BROMO-3-DEOXY-.BETA.-D-XYLOFURANOSYL)-1,9-DIHYDRO-9-(2,5-DI-O-ACETYL-3-BROMO-3-DEOXY-.BETA.-D-XYLOFURANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE
Database identifiers
- CAS
125790-82-1- PubChem CID
- 135465663
- UNII
- 4XHG1B684S
- Nikkaji
- J378.806G
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 602
Related reactions
1 records
Compound notes
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