A1BBQ
Summary
| Name: | 4-{[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol |
| Formula: | C13 H18 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 262.308 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-{[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol |
| OpenEye OEToolkits | 3.1.0.0 | 4-[[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]oxan-4-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1(CN(C)c2ncnc3[NH]ccc32)CCOCC1 |
| InChI | InChI | 1.06 | InChI=1S/C13H18N4O2/c1-17(8-13(18)3-6-19-7-4-13)12-10-2-5-14-11(10)15-9-16-12/h2,5,9,18H,3-4,6-8H2,1H3,(H,14,15,16) |
| InChIKey | InChI | 1.06 | OWSMWSCWTSFDHR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(CC1(O)CCOCC1)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | CN(CC1(O)CCOCC1)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CN(CC1(CCOCC1)O)c2c3cc[nH]c3ncn2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CN(CC1(CCOCC1)O)c2c3cc[nH]c3ncn2 |
