A1A9D
Summary
| Name: | [(2S,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol |
| Formula: | C12 H16 N4 O |
| Formal charge: | 0 |
| Formula weight: | 232.282 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(2S,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{S},3~{S})-3-methyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC1C(C)CCN1c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C12H16N4O/c1-8-3-5-16(10(8)6-17)12-9-2-4-13-11(9)14-7-15-12/h2,4,7-8,10,17H,3,5-6H2,1H3,(H,13,14,15)/t8-,10+/m0/s1 |
| InChIKey | InChI | 1.06 | GLBJAWVQVVRTCU-WCBMZHEXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCN([C@@H]1CO)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | C[CH]1CCN([CH]1CO)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H]1CCN([C@@H]1CO)c2c3cc[nH]c3ncn2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1CCN(C1CO)c2c3cc[nH]c3ncn2 |
