A1DX5
Summary
| Name: | N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
| Formula: | C13 H14 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 258.276 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC1(CC=CC1)NC(=O)c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C13H14N4O2/c18-7-13(4-1-2-5-13)17-12(19)10-9-3-6-14-11(9)16-8-15-10/h1-3,6,8,18H,4-5,7H2,(H,17,19)(H,14,15,16) |
| InChIKey | InChI | 1.06 | RCCMNVQKVFNVCI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCC1(CC=CC1)NC(=O)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | OCC1(CC=CC1)NC(=O)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)C(=O)NC3(CC=CC3)CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)C(=O)NC3(CC=CC3)CO |
