W5J
Summary
| Name: | N-methyl-N-7H-pyrrolo[2,3-d]pyrimidin-4-yl-beta-alanine |
| Formula: | C10 H12 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 220.228 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-methyl-N-7H-pyrrolo[2,3-d]pyrimidin-4-yl-beta-alanine |
| OpenEye OEToolkits | 2.0.7 | 3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1nc2nccc2c(n1)N(C)CCC(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C10H12N4O2/c1-14(5-3-8(15)16)10-7-2-4-11-9(7)12-6-13-10/h2,4,6H,3,5H2,1H3,(H,15,16)(H,11,12,13) |
| InChIKey | InChI | 1.03 | GRUOKIVOQBHPDL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(CCC(O)=O)c1ncnc2[nH]ccc12 |
| SMILES | CACTVS | 3.385 | CN(CCC(O)=O)c1ncnc2[nH]ccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(CCC(=O)O)c1c2cc[nH]c2ncn1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(CCC(=O)O)c1c2cc[nH]c2ncn1 |
