A1BD2
Summary
| Name: | dyphylline |
| Formula: | C10 H14 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 254.243 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 7-[(2R)-2,3-dihydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione |
| OpenEye OEToolkits | 3.1.0.0 | 7-[(2~{R})-2,3-bis(oxidanyl)propyl]-1,3-dimethyl-purine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC(O)Cn1cnc2c1C(=O)N(C)C(=O)N2C |
| InChI | InChI | 1.06 | InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/t6-/m1/s1 |
| InChIKey | InChI | 1.06 | KSCFJBIXMNOVSH-ZCFIWIBFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(C)c2ncn(C[C@@H](O)CO)c2C1=O |
| SMILES | CACTVS | 3.385 | CN1C(=O)N(C)c2ncn(C[CH](O)CO)c2C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CN1c2c(n(cn2)C[C@H](CO)O)C(=O)N(C1=O)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CN1c2c(n(cn2)CC(CO)O)C(=O)N(C1=O)C |
