A1I50
Summary
| Name: | 2-azanyl-4-methoxy-6-[(1~{R},2~{S})-2-oxidanylcycloheptyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one |
| Formula: | C14 H20 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 292.334 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-azanyl-4-methoxy-6-[(1~{R},2~{S})-2-oxidanylcycloheptyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H20N4O3/c1-21-12-11-8(16-14(15)17-12)7-18(13(11)20)9-5-3-2-4-6-10(9)19/h9-10,19H,2-7H2,1H3,(H2,15,16,17)/t9-,10?/m1/s1 |
| InChIKey | InChI | 1.06 | DXJAJOUDYQSXQN-YHMJZVADSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1nc(N)nc2CN([C@@H]3CCCCC[C@@H]3O)C(=O)c12 |
| SMILES | CACTVS | 3.385 | COc1nc(N)nc2CN([CH]3CCCCC[CH]3O)C(=O)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1c2c(nc(n1)N)CN(C2=O)[C@@H]3CCCCC[C@@H]3O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1c2c(nc(n1)N)CN(C2=O)C3CCCCCC3O |
