Basic information
- CAS
313470-85-8- Standard SMILES
CCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1- InChIKey
IXCGWECAOLVNFJ-UHFFFAOYSA-N- Molecular formula
- C19H22N4O4S
- Average molar mass
- 402.5 g/mol
- Monoisotopic mass
- 402.13617637
Names & identifiers
- Preferred name
- ethyl 2-((3-methyl-2,6-dioxo-7-phenethyl-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)propanoate
- IUPAC
- ethyl 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylpropanoate
- English name
- ethyl 2-((3-methyl-2,6-dioxo-7-phenethyl-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)propanoate
- Molecular formula
- C19H22N4O4S
- Molecular weight
- 402.47
Names & synonyms
313470-85-8ethyl 2-((3-methyl-2,6-dioxo-7-phenethyl-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)propanoateethyl 2-{[3-methyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoateSMR0000092582-(3-Methyl-2,6-dioxo-7-phenethyl-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-propionic acid ethyl esterOprea1_304448Oprea1_539967MLS000068100MLS002538162CHEMBL1385710HMS2285A15STK044041
Show more names
Propanoic acid, 2-[[2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-7-(2-phenylethyl)-1H-purin-8-yl]thio]-, ethyl ester
AKOS000578722AKOS022082269ethyl 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylpropanoateEU-0004115ST50235812AB00406319-05AB00406319-10AG-690/11571838
Database identifiers
- CAS
313470-85-8
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 598
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%)
Chemistry & industry
Suppliers5 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]
VITAS-BB—
IFLAB-BB[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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