8-Bromoxanthosine
Basic information
- CAS
3001-46-5- Standard SMILES
O=c1[nH]c(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1- InChIKey
YLAPSBFYSPSPLA-UMMCILCDSA-N- Molecular formula
- C10H11BrN4O6
- Average molar mass
- 363.12 g/mol
- Monoisotopic mass
- 361.9862
Names & identifiers
- Preferred name
- 8-Bromoxanthosine
- IUPAC
- 8-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
- English name
- 8-bromoxanthosine
- Molecular formula
- C10H11BrN4O6
- Molecular weight
- 363.12
Names & synonyms
8-Bromoxanthosine3001-46-5Xanthosine, 8-bromo-EINECS 221-081-0NSC 79215RefChem:106976221-081-08-Bromo-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purine-2,6-diolSCHEMBL2887990SCHEMBL28879918-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purine-2,6-diolNS00048196
Database identifiers
- CAS
3001-46-5- PubChem CID
- 96545
- EC Number
- 221-081-0
- Nikkaji
- J205.289J
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 467
Physicochemical properties
- Density
- 2.62 · 2.62±0.1 g/cm3(Predicted)
- pka
- 6.57 · 6.57±0.70(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335-H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H335-H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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