HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
8-(Dimethylamino)theophylline
8-Dimethylaminotheophylline · 8-(dimethylamino)-1,3-dimethyl-7H-purine-2,6-dione · 8-(dimethylamino)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione · 8-(Dimethylamino)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione · 8-(Dimethylamino)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione · 1H-Purine-2,6-dione, 8-(dimethylamino)-3,9-dihydro-1,3-dimethyl-
Identifikatoren & physikalische Daten
| CAS No. | 5426-47-1 |
|---|---|
| Summenformel | C9H13N5O2 |
| Durchschnittliche Molmasse | 223,23 g/mol |
| Monoisotopische Masse | 223,10692467 g/mol |
| SMILES | CN(C)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C |
| InChIKey | QOFFIYLUCIEBBX-UHFFFAOYSA-N |
| PubChem CID | 95024 |
| DTXSID | DTXSID10202614 |
Chemische & physikalische Eigenschaften
| XLogP | 0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 72,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 332 |
| InChI | InChI=1S/C9H13N5O2/c1-12(2)8-10-5-6(11-8)13(3)9(16)14(4)7(5)15/h1-4H3,(H,10,11) |
| InChIKey | QOFFIYLUCIEBBX-UHFFFAOYSA-N |
| SMILES | N1C2=C(N(C)C(=O)N(C)C2=O)NC=1N(C)C |