A1PRY
Summary
| Name: | (2S)-2,3-dimethyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol |
| Formula: | C12 H18 N4 O |
| Formal charge: | 0 |
| Formula weight: | 234.298 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-2,3-dimethyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2,3-dimethyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)C(C)(O)CNc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C12H18N4O/c1-8(2)12(3,17)6-14-11-9-4-5-13-10(9)15-7-16-11/h4-5,7-8,17H,6H2,1-3H3,(H2,13,14,15,16)/t12-/m1/s1 |
| InChIKey | InChI | 1.06 | QEQXFUKZTHIVDB-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@](C)(O)CNc1ncnc2[nH]ccc12 |
| SMILES | CACTVS | 3.385 | CC(C)[C](C)(O)CNc1ncnc2[nH]ccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)[C@@](C)(CNc1c2cc[nH]c2ncn1)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)C(C)(CNc1c2cc[nH]c2ncn1)O |
