5-Bromo-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine
Basic information
- CAS
137530-43-9- Standard SMILES
Nc1nc(=O)n([C@H]2CS[C@@H](CO)O2)cc1Br- InChIKey
QDHJQKGCCKOBKX-RITPCOANSA-N- Molecular formula
- C8H10BrN3O3S
- Average molar mass
- 308.15 g/mol
- Monoisotopic mass
- 306.96262
Overview
has anti-HIV activity; RN refers to (2S-cis)-isomer; structure given in first source
Names & identifiers
- Preferred name
- 5-Bromo-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine
- IUPAC
- 4-amino-5-bromo-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
- English name
- 5-bromo-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine
- Molecular weight
- 0
Names & synonyms
5-Bhmo-cytosine137530-43-95-Bromo-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)cytosineRefChem:1020714-amino-5-bromo-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one2(1H)-Pyrimidinone, 4-amino-5-bromo-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-, (2S-cis)-2(1H)-Pyrimidinone, 4-amino-5-bromo-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2S-cis)-5-BrSddCCHEMBL89357Oxathiolan, 5BrC-(+).b.SCHEMBL6403887DLS-021
Show more names
DTXSID309298162'-Deoxy-5-bromo-3'-thiacytidine(+)-(2S,5R)-5-Bromo-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine5-Bromo-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-4-imino-1,4-dihydropyrimidin-2-ol5-Bromo-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-4-imino-1,4-dihydropyrimidin-2-ol
Database identifiers
- CAS
137530-43-9- PubChem CID
- 72408
- DTXSID
DTXSID30929816- ChEMBL
CHEMBL89357
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 374
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Related reactions
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Compound notes
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