Basic information
- CAS
332098-64-3- Standard SMILES
C=C(C)Cn1c(SCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C- InChIKey
ADZDMRMSESQGRR-UHFFFAOYSA-N- Molecular formula
- C17H26N4O2S
- Average molar mass
- 350.5 g/mol
- Monoisotopic mass
- 350.17764726
Names & identifiers
- Preferred name
- 8-Heptylsulfanyl-3-methyl-7-(2-methyl-allyl)-3,7-dihydro-purine-2,6-dione
- IUPAC
- 8-heptylsulfanyl-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
- English name
- 8-(heptylsulfanyl)-3-methyl-7-(2-methyl-2-propenyl)-3,7-dihydro-1H-purine-2,6-dione
- Molecular formula
- C17H26N4O2S
- Molecular weight
- 350.48
Names & synonyms
8-Heptylsulfanyl-3-methyl-7-(2-methyl-allyl)-3,7-dihydro-purine-2,6-dione332098-64-38-heptylsulfanyl-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dioneSTK586272AKOS000722057AKOS0055091468-(heptylsulfanyl)-3-methyl-7-(2-methyl-2-propenyl)-3,7-dihydro-1H-purine-2,6-dioneST50296564AG-690/137011708-(heptylthio)-3-methyl-7-(2-methylallyl)-1H-purine-2,6(3H,7H)-dione8-heptylthio-3-methyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine-2,6-dione8-(heptylsulfanyl)-6-hydroxy-3-methyl-7-(2-methylprop-2-en-1-yl)-3,7-dihydro-2H-purin-2-one
Show more names
1H-Purine-2,6-dione, 8-(heptylthio)-3,7-dihydro-3-methyl-7-(2-methyl-2-propen-1-yl)-
Database identifiers
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 92.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 485
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, P273, 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]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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