7-Butyl-3-methyl-8-(methylamino)-3,7-dihydro-1H-purine-2,6-dione
Basic information
- CAS
476480-75-8- Standard SMILES
CCCCn1c(NC)nc2c1c(=O)[nH]c(=O)n2C- InChIKey
RZHHYVOCXKFZHI-UHFFFAOYSA-N- Molecular formula
- C11H17N5O2
- Average molar mass
- 251.29 g/mol
- Monoisotopic mass
- 251.1382248
Names & identifiers
- Preferred name
- 7-Butyl-3-methyl-8-(methylamino)-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 7-butyl-3-methyl-8-(methylamino)purine-2,6-dione
Names & synonyms
476480-75-8RefChem:5459687-butyl-3-methyl-8-(methylamino)-3,7-dihydro-1H-purine-2,6-dione631-676-07-butyl-6-hydroxy-3-methyl-8-(methylamino)-3,7-dihydro-2H-purin-2-one7-butyl-3-methyl-8-(methylamino)purine-2,6-dioneSTK563336AKOS005488981AKOS0244077577-butyl-3-methyl-8-(methylamino)-1H-purine-2,6(3H,7H)-dione
Database identifiers
- CAS
476480-75-8- PubChem CID
- 3584445
- EC Number
- 631-676-0
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 79.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 348
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
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Compound notes
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