A1A82
Summary
| Name: | (1S,3S)-1-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,4-diol |
| Formula: | C16 H18 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 298.34 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1S,3S)-1-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,4-diol |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S},3~{S})-1-phenyl-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)butane-1,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC(CC(CO)Nc1ncnc2[NH]ccc21)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C16H18N4O2/c21-9-12(8-14(22)11-4-2-1-3-5-11)20-16-13-6-7-17-15(13)18-10-19-16/h1-7,10,12,14,21-22H,8-9H2,(H2,17,18,19,20)/t12-,14-/m0/s1 |
| InChIKey | InChI | 1.06 | RITDKQUOXVXQQV-JSGCOSHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H](C[C@H](O)c1ccccc1)Nc2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | OC[CH](C[CH](O)c1ccccc1)Nc2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)[C@H](C[C@@H](CO)Nc2c3cc[nH]c3ncn2)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)C(CC(CO)Nc2c3cc[nH]c3ncn2)O |
