A1BBK
Summary
| Name: | (1R,4S,5R)-4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-2-oxabicyclo[3.1.1]heptan-4-ol |
| Formula: | C13 H16 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 260.292 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R,4S,5R)-4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-2-oxabicyclo[3.1.1]heptan-4-ol |
| OpenEye OEToolkits | 3.1.0.0 | (4~{S})-4-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]-2-oxabicyclo[3.1.1]heptan-4-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1(CNc2ncnc3[NH]ccc32)COC2CC1C2 |
| InChI | InChI | 1.06 | InChI=1S/C13H16N4O2/c18-13(6-19-9-3-8(13)4-9)5-15-12-10-1-2-14-11(10)16-7-17-12/h1-2,7-9,18H,3-6H2,(H2,14,15,16,17)/t8-,9+,13-/m0/s1 |
| InChIKey | InChI | 1.06 | GFKKKQMMGGHAGZ-RWEMILLDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@]1(CNc2ncnc3[nH]ccc23)COC4CC1C4 |
| SMILES | CACTVS | 3.385 | O[C]1(CNc2ncnc3[nH]ccc23)COC4CC1C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NC[C@@]3(COC4CC3C4)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NCC3(COC4CC3C4)O |
