Basic information
- CAS
361173-40-2- Standard SMILES
COC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1- InChIKey
ODRNEVBISGCNMM-UHFFFAOYSA-N- Molecular formula
- C17H18N4O4S
- Average molar mass
- 374.4 g/mol
- Monoisotopic mass
- 374.10487624
Names & identifiers
- Preferred name
- methyl 2-((3-methyl-7-(3-methylbenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)acetate
- IUPAC
- methyl 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate
- English name
- methyl 2-((3-methyl-7-(3-methylbenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)acetate
- Molecular formula
- C17H18N4O4S
- Molecular weight
- 374.41
Names & synonyms
361173-40-2methyl 2-((3-methyl-7-(3-methylbenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)acetatemethyl {[6-hydroxy-3-methyl-7-(3-methylbenzyl)-2-oxo-3,7-dihydro-2H-purin-8-yl]sulfanyl}acetateOprea1_173180Oprea1_421610STK566234AKOS000721868AKOS005491454EU-0006332ST50266082AB00672694-01SR-01000445777
Show more names
Acetic acid, 2-[[2,3,6,7-tetrahydro-3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxo-1H-purin-8-yl]thio]-, methyl ester
SR-01000445777-1F0839-0036Z274601932ME ((3-ME-7-(3-ME-BENZYL)2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL)THIO)ACETATEmethyl 2-{3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxo-1,3,7-trihydropurin-8- ylthio}acetate
Database identifiers
- CAS
361173-40-2- PubChem CID
- 979461
- EC Number
- 114-875-2
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 575
Physicochemical properties
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 9.33 · 9.33±0.70(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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Suppliers4 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]
IFLAB-BB[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…