A1AKU
Summary
| Name: | (4S)-4-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-proline |
| Formula: | C11 H12 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 248.238 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-4-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-proline |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{R})-4-oxidanyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1CC(O)CN1c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C11H12N4O3/c16-6-3-8(11(17)18)15(4-6)10-7-1-2-12-9(7)13-5-14-10/h1-2,5-6,8,16H,3-4H2,(H,17,18)(H,12,13,14)/t6-,8-/m0/s1 |
| InChIKey | InChI | 1.06 | NYPLSKIXLZGUBU-XPUUQOCRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1C[C@@H](N(C1)c2ncnc3[nH]ccc23)C(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH](N(C1)c2ncnc3[nH]ccc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)N3C[C@@H](C[C@@H]3C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)N3CC(CC3C(=O)O)O |
