A1DUI
Summary
| Name: | (3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol |
| 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 | (3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-3-methyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC1(O)CCCN(C1)c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C12H16N4O/c1-12(17)4-2-6-16(7-12)11-9-3-5-13-10(9)14-8-15-11/h3,5,8,17H,2,4,6-7H2,1H3,(H,13,14,15)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | RHZYVCQQCMRXEX-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]1(O)CCCN(C1)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | C[C]1(O)CCCN(C1)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@]1(CCCN(C1)c2c3cc[nH]c3ncn2)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1(CCCN(C1)c2c3cc[nH]c3ncn2)O |
