Theophylline, 8-((2-aminoethyl)amino)-
Basic information
- CAS
14251-32-2- Standard SMILES
Cn1c(=O)c2[nH]c(NCCN)nc2n(C)c1=O- InChIKey
RUILVTDZEFWNPQ-UHFFFAOYSA-N- Molecular formula
- C9H14N6O2
- Average molar mass
- 238.25 g/mol
- Monoisotopic mass
- 238.11782371
Names & identifiers
- Preferred name
- Theophylline, 8-((2-aminoethyl)amino)-
- IUPAC
- 8-(2-aminoethylamino)-1,3-dimethyl-7H-purine-2,6-dione
Names & synonyms
Theophylline, 8-((2-aminoethyl)amino)-BRN 1005639Theophylline ethylene-diamine8-((2-Aminoethyl)amino)theophyllineTheophylline ethylene-diamine [French]14251-32-2DTXSID701620681H-Purine-2,6-dione, 8-((2-aminoethyl)amino)-3,7-dihydro-1,3-dimethyl-RefChem:384453DTXCID6084559SCHEMBL15749724AKOS000177669
Show more names
8-[(2-aminoethyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Database identifiers
- CAS
14251-32-2- PubChem CID
- 203380
- DTXSID
DTXSID70162068- Nikkaji
- J66.393J
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 335
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Compound notes
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