A1DUG
Summary
| Name: | {(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]oxan-3-yl}methanol |
| 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 | {(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]oxan-3-yl}methanol |
| OpenEye OEToolkits | 3.1.0.0 | [(3~{R})-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC1(Nc2ncnc3[NH]ccc23)CCCOC1 |
| InChI | InChI | 1.06 | InChI=1S/C12H16N4O2/c17-6-12(3-1-5-18-7-12)16-11-9-2-4-13-10(9)14-8-15-11/h2,4,8,17H,1,3,5-7H2,(H2,13,14,15,16)/t12-/m1/s1 |
| InChIKey | InChI | 1.06 | MKKHCAOZTWLFTI-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@]1(CCCOC1)Nc2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | OC[C]1(CCCOC1)Nc2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N[C@]3(CCCOC3)CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NC3(CCCOC3)CO |
