4WR
Summary
| Name: | 1-[(2R)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H)-dione |
| Formula: | C7 H11 F N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 202.186 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(2R)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.9.2 | 1-[(2R)-2,3-bis(azanyl)propyl]-5-fluoranyl-pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(N(C=C(C(N1)=O)F)CC(N)CN)=O |
| InChI | InChI | 1.03 | InChI=1S/C7H11FN4O2/c8-5-3-12(2-4(10)1-9)7(14)11-6(5)13/h3-4H,1-2,9-10H2,(H,11,13,14)/t4-/m1/s1 |
| InChIKey | InChI | 1.03 | ZBKWVMMCABYTAU-SCSAIBSYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC[C@@H](N)CN1C=C(F)C(=O)NC1=O |
| SMILES | CACTVS | 3.385 | NC[CH](N)CN1C=C(F)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C1=C(C(=O)NC(=O)N1C[C@@H](CN)N)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | C1=C(C(=O)NC(=O)N1CC(CN)N)F |
