A1BBL
Summary
| Name: | 4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol |
| Formula: | C12 H16 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 248.281 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol |
| OpenEye OEToolkits | 3.1.0.0 | 4-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]oxan-4-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1(CNc2ncnc3[NH]ccc32)CCOCC1 |
| InChI | InChI | 1.06 | InChI=1S/C12H16N4O2/c17-12(2-5-18-6-3-12)7-14-11-9-1-4-13-10(9)15-8-16-11/h1,4,8,17H,2-3,5-7H2,(H2,13,14,15,16) |
| InChIKey | InChI | 1.06 | MPWBIUQYRNFWMN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC1(CCOCC1)CNc2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | OC1(CCOCC1)CNc2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NCC3(CCOCC3)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NCC3(CCOCC3)O |
