A1AK0
Summary
| Name: | N-[(1R)-1-(4-methoxyphenyl)-2-(1H-tetrazol-5-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
| Formula: | C17 H16 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 364.361 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1R)-1-(4-methoxyphenyl)-2-(1H-tetrazol-5-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-(1~{H}-1,2,3,4-tetrazol-5-yl)ethyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1ccc(cc1)C(NC(=O)c1ncnc2[NH]ccc21)Cc1nnn[NH]1 |
| InChI | InChI | 1.06 | InChI=1S/C17H16N8O2/c1-27-11-4-2-10(3-5-11)13(8-14-22-24-25-23-14)21-17(26)15-12-6-7-18-16(12)20-9-19-15/h2-7,9,13H,8H2,1H3,(H,21,26)(H,18,19,20)(H,22,23,24,25)/t13-/m1/s1 |
| InChIKey | InChI | 1.06 | DMABAHOUGOIDPW-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[C@@H](Cc2[nH]nnn2)NC(=O)c3ncnc4[nH]ccc34 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[CH](Cc2[nH]nnn2)NC(=O)c3ncnc4[nH]ccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)[C@@H](Cc2[nH]nnn2)NC(=O)c3c4cc[nH]c4ncn3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)C(Cc2[nH]nnn2)NC(=O)c3c4cc[nH]c4ncn3 |
