1,3-Dimethyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione
Basic information
- CAS
376381-98-5- Standard SMILES
CC(C)CCn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C- InChIKey
SAPHQZKXKAKBRV-UHFFFAOYSA-N- Molecular formula
- C16H25N5O2
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.20082506
Names & identifiers
- Preferred name
- 1,3-Dimethyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione
- IUPAC
- 1,3-dimethyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione
- English name
- 7-isopentyl-1,3-dimethyl-8-(pyrrolidin-1-yl)-3,7-dihydro-1H-purine-2,6-dione
- Molecular formula
- C16H25N5O2
- Molecular weight
- 319.4
Names & synonyms
376381-98-51,3-dimethyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione7-isopentyl-1,3-dimethyl-8-(pyrrolidin-1-yl)-1H-purine-2,6(3H,7H)-dione1,3-dimethyl-7-(3-methylbutyl)-8-(pyrrolidin-1-yl)-3,7-dihydro-1H-purine-2,6-dioneOprea1_602024MLS001212104F1051-0054CHEMBL1730519DTXSID201321093HMS2828L19STL513315AKOS000722183
Show more names
7-isopentyl-1,3-dimethyl-8-(pyrrolidin-1-yl)-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(3-methylbutyl)-8-(1-pyrrolidinyl)-
1,3-Dimethyl-7-(3-methyl-butyl)-8-pyrrolidin-1-yl-3,7-dihydro-purine-2,6-dioneSMR000518149ST50565843Z2238144167-isopentyl-1,3-dimethyl-8-(1-pyrrolidinyl)-3,7-dihydro-1H-purine-2,6-dione
Database identifiers
- CAS
376381-98-5- PubChem CID
- 773183
- DTXSID
DTXSID201321093- ChEMBL
CHEMBL1730519
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 61.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 477
Experimental & physicochemical properties
Solubility46.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 492.2 · 492.2±55.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 2.57 · 2.57±0.70(Predicted)
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Compound notes
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