Basic information
- CAS
2850-41-1- Standard SMILES
CCCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C- InChIKey
LMQXNURVVYWBSR-UHFFFAOYSA-N- Molecular formula
- C10H14N4O2
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.1116757
Names & identifiers
- Preferred name
- 3,9-Dihydro-1,3-dimethyl-8-propyl-1H-purine-2,6-dione
- IUPAC
- 1,3-dimethyl-8-propyl-7H-purine-2,6-dione
- English name
- 1,3-Dimethyl-8-propyl-1H-purine-2,6(3H,7H)-dione
- Molecular weight
- 0
Names & synonyms
8-Propyltheophylline2850-41-1DTXSID90182723RefChem:1066238DTXCID301052143,9-Dihydro-1,3-dimethyl-8-propyl-1H-purine-2,6-dione8-n-Propyl theophyllineTheophylline, 8-propyl-MLS0007374623,7-Dihydro-1,3-dimethyl-8-propyl-1H-purine-2,6-dioneSMR000528150Xanthine, 1,3-dimethyl-8-propyl-
Show more names
NSC 14304BRN 02187841,3-dimethyl-8-propyl-7H-purine-2,6-dioneNSC143041,3-dimethyl-8-propyl-1H-purine-2,6(3H,7H)-dione1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-propyl-4-26-00-02475 (Beilstein Handbook Reference)cid_76104
Database identifiers
- CAS
2850-41-1- PubChem CID
- 76104
- DTXSID
DTXSID90182723- ChEMBL
CHEMBL1567539- Nikkaji
- J13.775H
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 320
Experimental & physicochemical properties
SpringerMaterials PropertiesFusion temperature
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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