(3-Methyl-2,6-dioxo-7-phenethyl-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetic acid pentyl ester
Basic information
- CAS
313470-86-9- Standard SMILES
CCCCCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1- InChIKey
DTXZVZNHPCTSJR-UHFFFAOYSA-N- Molecular formula
- C21H26N4O4S
- Average molar mass
- 430.5 g/mol
- Monoisotopic mass
- 430.1674765
Names & identifiers
- Preferred name
- (3-Methyl-2,6-dioxo-7-phenethyl-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetic acid pentyl ester
- IUPAC
- pentyl 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate
- English name
- pentyl 2-((3-methyl-2,6-dioxo-7-phenethyl-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)acetate
- Molecular formula
- C21H26N4O4S
- Molecular weight
- 430.52
Names & synonyms
313470-86-9pentyl 2-((3-methyl-2,6-dioxo-7-phenethyl-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)acetate(3-Methyl-2,6-dioxo-7-phenethyl-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetic acid pentyl esterpentyl 2-{[3-methyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetatepentyl {[3-methyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetateSMR000009259MLS000029191MLS000100714CHEMBL1562805HMS2278K09STK086767AKOS000578753
Show more names
Acetic acid, 2-[[2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-7-(2-phenylethyl)-1H-purin-8-yl]thio]-, pentyl ester
AB00397037-05AG-690/11571840SR-01000506631SR-01000506631-1F0381-4644pentyl 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetatepentyl {[3-methyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetate
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 614
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%)
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Related reactions
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Compound notes
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