Basic information
- CAS
326918-97-2- Standard SMILES
Cn1c(=O)[nH]c(=O)c2c1nc(SCCC(=O)O)n2Cc1cccc(Br)c1- InChIKey
KVXXOMYPLGTIDS-UHFFFAOYSA-N- Molecular formula
- C16H15BrN4O4S
- Average molar mass
- 439.3 g/mol
- Monoisotopic mass
- 437.99974
Names & identifiers
- Preferred name
- 3-[7-[(3-Bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
- IUPAC
- 3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
- English name
- 3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
- Molecular formula
- C16H15BrN4O4S
- Molecular weight
- 439.28
Names & synonyms
3-{[7-(3-bromobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acidOprea1_076410MLS001211137CHEMBL1713670STK527763AKOS0005786483-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid3-({7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)propanoic acid326918-97-2SMR000514360AB00832556-06AG-690/11202085
Show more names
Propanoic acid, 3-[[7-[(3-bromophenyl)methyl]-2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-1H-purin-8-yl]thio]-
SR-01000408430SR-01000408430-13-((7-(3-bromobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)propanoic acid3-[7-(3-Bromo-benzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl]-propionic acid
Database identifiers
- CAS
326918-97-2
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 580
Physicochemical properties
- Density
- 1.75 · 1.75±0.1 g/cm3(Predicted)
- pka
- 4.15 · 4.15±0.10(Predicted)
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]
P264, P270, P301+P317, P330, 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%)
Chemistry & industry
Suppliers3 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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