Basic information
- CAS
2850-40-0- Standard SMILES
CC(C)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C- InChIKey
NKNVOKGUNUZJFC-UHFFFAOYSA-N- Molecular formula
- C10H14N4O2
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.1116757
Names & identifiers
- Preferred name
- 8-Isopropyltheophylline
- IUPAC
- 1,3-dimethyl-8-propan-2-yl-7H-purine-2,6-dione
- English name
- 1,3-Dimethyl-8-isopropyl-7H-purine-2,6(1H,3H)-dione
- Molecular weight
- 0
Names & synonyms
8-IsopropyltheophyllineTheophylline, 8-isopropyl-8-Isopropyl theophylline3M1LJZ3U2SNSC 14303Xanthine, 1,3-dimethyl-8-isopropyl-NSC-14303UNII-3M1LJZ3U2S1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(1-methylethyl)-DTXSID301827221H-PURINE-2,6-DIONE, 3,9-DIHYDRO-1,3-DIMETHYL-8-(1-METHYLETHYL)-3,9-DIHYDRO-1,3-DIMETHYL-8-(1-METHYLETHYL)-1H-PURINE-2,6-DIONE
Show more names
1,3-Dimethyl-8-isopropyl-7H-purine-2,6(1H,3H)-dione1,3-Dimethyl-8-isopropyl-1H-purine-2,6(3H,7H)-dione3,7-Dihydro-1,3-dimethyl-8-(1-methylethyl)-1H-purine-2,6-dione
RefChem:107215DTXCID701052131H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(1-methylethyl)-(9CI)2850-40-0MLS0007374618-isopropyl-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dioneNSC143038-isopropyl-theophylline
Database identifiers
- CAS
2850-40-0- PubChem CID
- 76103
- DTXSID
DTXSID30182722- ChEMBL
CHEMBL1595028- UNII
- 3M1LJZ3U2S
- Nikkaji
- J13.774J
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 331
Experimental & physicochemical properties
SpringerMaterials PropertiesFusion temperature
Physicochemical properties
- FDA UNII
- 3 M1LJZ3U2S · 3M1LJZ3U2S
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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