IBM
Summary
| Name: | 3-ISOBUTYL-1-METHYLXANTHINE |
| Formula: | C10 H14 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 222.244 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-methyl-3-(2-methylpropyl)-3,9-dihydro-1H-purine-2,6-dione |
| OpenEye OEToolkits | 1.5.0 | 1-methyl-3-(2-methylpropyl)-9H-purine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2c1ncnc1N(C(=O)N2C)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CN1C(=O)N(C)C(=O)c2nc[nH]c12 |
| SMILES | CACTVS | 3.341 | CC(C)CN1C(=O)N(C)C(=O)c2nc[nH]c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CN1c2c(nc[nH]2)C(=O)N(C1=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CN1c2c(nc[nH]2)C(=O)N(C1=O)C |
| InChI | InChI | 1.03 | InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12) |
| InChIKey | InChI | 1.03 | APIXJSLKIYYUKG-UHFFFAOYSA-N |
