Basic information
- CAS
332905-15-4- Standard SMILES
COC(=O)Cn1c(=O)c2c(nc(Br)n2CC(=O)OC)n(C)c1=O- InChIKey
JHLJCNYFVWPQQL-UHFFFAOYSA-N- Molecular formula
- C12H13BrN4O6
- Average molar mass
- 389.16 g/mol
- Monoisotopic mass
- 388.00185
Names & identifiers
- Preferred name
- Methyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate
- IUPAC
- methyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate
Names & synonyms
332905-15-4dimethyl 2,2'-(8-bromo-3-methyl-2,6-dioxo-2,3-dihydro-1H-purine-1,7(6H)-diyl)diacetatemethyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl]acetateSMR000036333MLS000037476methyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetateOprea1_383504MLS002582019CHEMBL1413346HMS2463D13STK838185AKOS005185282
Show more names
NCGC00068116-03ST51071838VU0187892-5AB00402010-09AG-690/40720003F3259-0250dimethyl 2,2'-(8-bromo-3-methyl-2,6-dioxo-3,6-dihydro-1H-purine-1,7(2H)-diyl)diacetatemethyl (8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-3,6-dihydro-1H-purin-7(2H)-yl)acetate
Database identifiers
- CAS
332905-15-4- PubChem CID
- 658783
- ChEMBL
CHEMBL1413346- EC Number
- 126-411-6
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 544
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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