A1PRT
Summary
| Name: | [(2S)-2-(hydroxymethyl)azetidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone |
| Formula: | C11 H12 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 232.239 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(2S)-2-(hydroxymethyl)azetidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{S})-2-(hydroxymethyl)azetidin-1-yl]-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC1CCN1C(=O)c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C11H12N4O2/c16-5-7-2-4-15(7)11(17)9-8-1-3-12-10(8)14-6-13-9/h1,3,6-7,16H,2,4-5H2,(H,12,13,14)/t7-/m0/s1 |
| InChIKey | InChI | 1.06 | FJHWSSHILKCDOT-ZETCQYMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H]1CCN1C(=O)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | OC[CH]1CCN1C(=O)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)C(=O)N3CC[C@H]3CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)C(=O)N3CCC3CO |
