A1PRZ
Summary
| Name: | N-[(1R)-1-phenyl-2-(1H-tetrazol-5-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
| Formula: | C16 H14 N8 O |
| Formal charge: | 0 |
| Formula weight: | 334.335 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(1R)-1-phenyl-2-(1H-tetrazol-5-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[(1~{R})-1-phenyl-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 | 14.52 | O=C(NC(Cc1nnn[NH]1)c1ccccc1)c1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C16H14N8O/c25-16(14-11-6-7-17-15(11)19-9-18-14)20-12(8-13-21-23-24-22-13)10-4-2-1-3-5-10/h1-7,9,12H,8H2,(H,20,25)(H,17,18,19)(H,21,22,23,24)/t12-/m1/s1 |
| InChIKey | InChI | 1.06 | MECHJQNNPCIEPG-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(N[C@H](Cc1[nH]nnn1)c2ccccc2)c3ncnc4[nH]ccc34 |
| SMILES | CACTVS | 3.385 | O=C(N[CH](Cc1[nH]nnn1)c2ccccc2)c3ncnc4[nH]ccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)[C@@H](Cc2[nH]nnn2)NC(=O)c3c4cc[nH]c4ncn3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)C(Cc2[nH]nnn2)NC(=O)c3c4cc[nH]c4ncn3 |
