Basic information
- CAS
51920-69-5- Standard SMILES
CN(CCOC(=O)c1ccncc1)CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)c1ccncc1- InChIKey
OATHBXHOFCAEDJ-UHFFFAOYSA-N- Molecular formula
- C25H27N7O6
- Average molar mass
- 521.5 g/mol
- Monoisotopic mass
- 521.20228161
Names & identifiers
- Preferred name
- Theophylline, 7-(2-hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)-, diisonicotinate (ester)
- IUPAC
- 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-4-carbonyloxy)propyl]-methylamino]ethyl pyridine-4-carboxylate
Names & synonyms
51920-69-57-(3-N-Methylisonicotinoyloxyethylamino)-2-(hydroxypropyl)theophylline isonicotinate7-Theophyllineethanol, alpha-(N-methylisonicotinoyloxyethylaminomethyl)-, isonicotinateTheophylline, 7-(2-hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)-, diisonicotinate (ester)RefChem:3843981-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-3-{methyl[2-(pyridine-4-carbonyloxy)ethyl]amino}propan-2-yl pyridine-4-carboxylate2-((3-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)-2-(isonicotinoyloxy)propyl)(methyl)amino)ethyl isonicotinateDTXSID309662411-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-3-(methyl{2-[(pyridine-4-carbonyl)oxy]ethyl}amino)propan-2-yl pyridine-4-carboxylate
Database identifiers
- CAS
51920-69-5- PubChem CID
- 3040271
- DTXSID
DTXSID30966241
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 12
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 863
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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