Basic information
- CAS
332904-50-4- Standard SMILES
Cc1ccc(Cn2c(N(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1- InChIKey
OKVCTWYYVIBQMD-UHFFFAOYSA-N- Molecular formula
- C16H19N5O2
- Average molar mass
- 313.35 g/mol
- Monoisotopic mass
- 313.15387487
Names & identifiers
- Preferred name
- 8-Dimethylamino-3-methyl-7-(4-methyl-benzyl)-3,7-dihydro-purine-2,6-dione
- IUPAC
- 8-(dimethylamino)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
- English name
- 8-Dimethylamino-3-methyl-7-(4-methyl-benzyl)-3,7-dihydro-purine-2,6-dione
- Molecular formula
- C16H19N5O2
- Molecular weight
- 313.35
Names & synonyms
Oprea1_443109Oprea1_848074HMS1702M198-Dimethylamino-3-methyl-7-(4-methyl-benzyl)-3,7-dihydro-purine-2,6-dioneAKOS000580781ST064779AG-690/406401108-(dimethylamino)-3-methyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione8-(dimethylamino)-3-methyl-7-[(4-methylphenyl)methyl]-1,3,7-trihydropurine-2,6 -dione1H-Purine-2,6-dione, 8-(dimethylamino)-3,7-dihydro-3-methyl-7-[(4-methylphenyl)methyl]-
Database identifiers
- CAS
332904-50-4- PubChem CID
- 854677
- EC Number
- 168-464-8
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 70.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 475
Physicochemical properties
- Density
- 1.319 · 1.319±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.548 · 9.548±0.70(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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