7-Theophyllineethanol, alpha-(N-methylisonicotinamidomethyl)-
Basic information
- CAS
69517-64-2- Standard SMILES
CN(CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)c1ccncc1- InChIKey
SGESLCGQWCENLP-UHFFFAOYSA-N- Molecular formula
- C17H20N6O4
- Average molar mass
- 372.4 g/mol
- Monoisotopic mass
- 372.15460314
Names & identifiers
- Preferred name
- 7-Theophyllineethanol, alpha-(N-methylisonicotinamidomethyl)-
- IUPAC
- N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-methylpyridine-4-carboxamide
- English name
- 1,3-Dimethyl-7-[3-(N-isonicotinoyl-N-methylamino)-2-hydroxypropyl]-1H-purine-2,6(3H,7H)-dione
- Molecular weight
- 0
Names & synonyms
BRN 118415869517-64-27-(3-(N-Methylisonicotinamidomethyl)-2-hydroxypropyl)theophylline7-Theophyllineethanol, alpha-(N-methylisonicotinamidomethyl)-Purineethanol, 1,3-dimethyl-2,6-dioxo-alpha-(N-methylisonicotinamidomethyl)-RefChem:311291DTXSID10989478N-[3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-hydroxypropyl]-N-methylpyridine-4-carboxamideα-(N-Methylisonicotinamidomethyl)-7-theophyllineethanol1,3-Dimethyl-7-[3-(N-isonicotinoyl-N-methylamino)-2-hydroxypropyl]-1H-purine-2,6(3H,7H)-dione
Database identifiers
- CAS
69517-64-2- PubChem CID
- 3045243
- DTXSID
DTXSID10989478- Nikkaji
- J130.192F
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 596
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Related reactions
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Compound notes
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