A1AKV
Summary
| Name: | 3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-L-alanine |
| Formula: | C12 H14 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 246.265 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-L-alanine |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-3-cyclopropyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(CC1CC1)Nc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C12H14N4O2/c17-12(18)9(5-7-1-2-7)16-11-8-3-4-13-10(8)14-6-15-11/h3-4,6-7,9H,1-2,5H2,(H,17,18)(H2,13,14,15,16) |
| InChIKey | InChI | 1.06 | HLKVRUDJSKGFAD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](CC1CC1)Nc2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](CC1CC1)Nc2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)N[C@@H](CC3CC3)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)NC(CC3CC3)C(=O)O |
