A1A56
Summary
| Name: | (3S)-3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide |
| Formula: | C11 H13 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 247.253 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-3-oxidanyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NC(=O)C1(O)CCN(C1)c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C11H13N5O2/c12-10(17)11(18)2-4-16(5-11)9-7-1-3-13-8(7)14-6-15-9/h1,3,6,18H,2,4-5H2,(H2,12,17)(H,13,14,15)/t11-/m0/s1 |
| InChIKey | InChI | 1.06 | DQFPKPPBDKQWIB-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)[C@]1(O)CCN(C1)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | NC(=O)[C]1(O)CCN(C1)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N3CC[C@](C3)(C(=O)N)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N3CCC(C3)(C(=O)N)O |
