A1PSB
Summary
| Name: | (2S)-2-[(3S)-oxan-3-yl]-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol |
| Formula: | C14 H20 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 276.334 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-2-[(3S)-oxan-3-yl]-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-[(3~{S})-oxan-3-yl]-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC(C)(CNc1ncnc2[NH]ccc21)C1CCCOC1 |
| InChI | InChI | 1.06 | InChI=1S/C14H20N4O2/c1-14(19,10-3-2-6-20-7-10)8-16-13-11-4-5-15-12(11)17-9-18-13/h4-5,9-10,19H,2-3,6-8H2,1H3,(H2,15,16,17,18)/t10-,14+/m0/s1 |
| InChIKey | InChI | 1.06 | YQAOYGDFNLQGAQ-IINYFYTJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@](O)(CNc1ncnc2[nH]ccc12)[C@H]3CCCOC3 |
| SMILES | CACTVS | 3.385 | C[C](O)(CNc1ncnc2[nH]ccc12)[CH]3CCCOC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@](CNc1c2cc[nH]c2ncn1)([C@H]3CCCOC3)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(CNc1c2cc[nH]c2ncn1)(C3CCCOC3)O |
