WVM
Summary
| Name: | (8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid |
| Formula: | C15 H21 F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 324.351 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (8~{S})-8-fluoranyl-6-[6-[[(2~{R})-2-oxidanylpropyl]amino]pyrimidin-4-yl]-6-azaspiro[3.4]octane-8-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3nc(NCC(C)O)cc(N2CC1(CCC1)C(C2)(C(O)=O)F)n3 |
| InChI | InChI | 1.03 | InChI=1S/C15H21FN4O3/c1-10(21)6-17-11-5-12(19-9-18-11)20-7-14(3-2-4-14)15(16,8-20)13(22)23/h5,9-10,21H,2-4,6-8H2,1H3,(H,22,23)(H,17,18,19)/t10-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | VUGBTOAPDMYPIQ-BMIGLBTASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)CNc1cc(ncn1)N2CC3(CCC3)[C@](F)(C2)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)CNc1cc(ncn1)N2CC3(CCC3)[C](F)(C2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](CNc1cc(ncn1)N2C[C@@](C3(C2)CCC3)(C(=O)O)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CNc1cc(ncn1)N2CC3(CCC3)C(C2)(C(=O)O)F)O |
