M9T
Summary
| Name: | 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one |
| Formula: | C20 H25 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 383.444 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H25N5O3/c1-12-10-15(28-3)8-9-16(12)22-19-21-11-17-18(23-19)25(20(27)24(17)2)13-4-6-14(26)7-5-13/h8-11,13-14,26H,4-7H2,1-3H3,(H,21,22,23)/t13-,14- |
| InChIKey | InChI | 1.03 | MFVOIPKDSOFMQO-HDJSIYSDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(Nc2ncc3N(C)C(=O)N([C@H]4CC[C@H](O)CC4)c3n2)c(C)c1 |
| SMILES | CACTVS | 3.385 | COc1ccc(Nc2ncc3N(C)C(=O)N([CH]4CC[CH](O)CC4)c3n2)c(C)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1Nc2ncc3c(n2)N(C(=O)N3C)C4CCC(CC4)O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1Nc2ncc3c(n2)N(C(=O)N3C)C4CCC(CC4)O)OC |
