| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2005 | 17 | Yes |
Popular Name: Theophylline-7-acetic acid Theophylline-7-acetic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 18833-13-1 , 58-55-9 , 652-37-9 , [58-55-9] , [652-37-9]
(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid
(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic acid
1,3-Dimethylxanthin-7-ylacetic acid
1,3-Dimethylxanthine-7-acetic acid
18833-13-1; Acefylline piperazine (INN); D07062; Epicophylline (TN)
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid
2-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetic acid
3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -0.69 | 5.05 | -50.49 | 0 | 8 | -1 | 102 | 237.195 | 2 | ↓ |
| Mid Mid (pH 6-8) | -0.69 | 5.54 | -59.68 | 1 | 8 | 0 | 103 | 238.203 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| mechanism | . | ZereneX Building Blocks |
| Melting_Point | 268-272? | Alfa-Aesar |
| Melting_Point | 268-272° | Alfa-Aesar |
| MP | 55 - 57 | Enamine Building Blocks |
| MP | 55...57 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 98% | Fluorochem |
| biological_use | Bronchodilator | IBScreen Bioactives |
| mechanism | Fatty acid metabolism inhibitor | IBScreen Bioactives |
| mechanism | Glucose transport blocker | IBScreen Bioactives |
| mechanism | Lipoprotein lipase inhibitor | IBScreen Bioactives IBScreen Bioactives |
| biological_use | Spasmolytic, cardiotonic, diuretic and smooth muscle relaxant | IBScreen Bioactives IBScreen Bioactives |
| mechanism | Triglyceride lipase activator | IBScreen Bioactives |
