Basic information
- CAS
69517-65-3- Standard SMILES
CN(CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)c1cccnc1- InChIKey
FZURPHWDTALDFA-UHFFFAOYSA-N- Molecular formula
- C17H20N6O4
- Average molar mass
- 372.4 g/mol
- Monoisotopic mass
- 372.15460314
Names & identifiers
- Preferred name
- 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-
- IUPAC
- N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-methylpyridine-3-carboxamide
- English name
- 1,3-Dimethyl-7-[3-(N-nicotinoyl-N-methylamino)-2-hydroxypropyl]-1H-purine-2,6(3H,7H)-dione
- Molecular weight
- 0
Names & synonyms
69517-65-3N-[3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-2-hydroxypropyl]-N-methylpyridine-3-carboxamideN-(3-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)-2-hydroxypropyl)-N-methylnicotinamideBRN 11840417-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-7-(3-(N-Methylnicotinamidomethyl)-2-hydroxypropyl)theophyllinePurineethanol, 1,3-dimethyl-2,6-dioxo-alpha-(N-methylnicotinamidomethyl)-DTXSID70989479N-[3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-hydroxypropyl]-N-methylpyridine-3-carboxamideα-(N-Methylnicotinamidomethyl)-7-theophyllineethanol1,3-Dimethyl-7-[3-(N-nicotinoyl-N-methylamino)-2-hydroxypropyl]-1H-purine-2,6(3H,7H)-dione
Database identifiers
- CAS
69517-65-3- PubChem CID
- 3045244
- DTXSID
DTXSID70989479- Nikkaji
- J130.193D
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
- 602
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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