Theophylline, 8-(4-(2-benzimidazolyl)butyl)-
Basic information
- CAS
74039-64-8- Standard SMILES
Cn1c(=O)c2[nH]c(CCCCc3nc4ccccc4[nH]3)nc2n(C)c1=O- InChIKey
VEFLECDGOCHYBW-UHFFFAOYSA-N- Molecular formula
- C18H20N6O2
- Average molar mass
- 352.4 g/mol
- Monoisotopic mass
- 352.1647739
Names & identifiers
- Preferred name
- Theophylline, 8-(4-(2-benzimidazolyl)butyl)-
- IUPAC
- 8-[4-(1H-benzimidazol-2-yl)butyl]-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 8-[4-(1H-Benzimidazol-2-yl)butyl]-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
- Molecular weight
- 0
Names & synonyms
74039-64-8Theophylline, 8-(4-(2-benzimidazolyl)butyl)-NSC 815098-(4-(2-Benzimidazolyl)butyl)theophyllineBenzimidazole, 2-(4-(theophyllin-8-yl)butyl)-DTXSID302249348-[4-(2-Benzimidazolyl)butyl]theophylline1H-Purine-2,6-dione, 8-(4-(1H-benzimidazol-2-yl)butyl)-3,7-dihydro-1,3-dimethyl-Theophylline, 8-[4-(2-benzimidazolyl)butyl]-RefChem:384456DTXCID601474251H-Purine-2,6-dione, 8-(4-(1H-benzimidazol-2-yl)butyl)-3,7-dihydro-1,3-dimethyl-(9CI)
Show more names
8-[4-(1H-Benzimidazol-2-yl)butyl]-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
NSC81509MLS002694434NSC-815098-[4-(1H-1,3-benzodiazol-2-yl)butyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione8-(4-(1H-Benzo[d]imidazol-2-yl)butyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione8-[4-(1H-benzimidazol-2-yl)butyl]-1,3-dimethyl-7H-purine-2,6-dioneNCIStruc1_001574NCIStruc2_001488
Database identifiers
- CAS
74039-64-8- PubChem CID
- 73250
- DTXSID
DTXSID30224934- ChEMBL
CHEMBL1441724- Nikkaji
- J130.165I
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 558
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Related reactions
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Compound notes
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