A1A8D
Summary
| Name: | (2S,3R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,3-diol |
| Formula: | C10 H14 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 222.244 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S,3R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,3-diol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S},3~{R})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)butane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(O)C(CO)Nc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C10H14N4O2/c1-6(16)8(4-15)14-10-7-2-3-11-9(7)12-5-13-10/h2-3,5-6,8,15-16H,4H2,1H3,(H2,11,12,13,14)/t6-,8+/m1/s1 |
| InChIKey | InChI | 1.06 | ZUJPLRBOENZJHF-SVRRBLITSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](CO)Nc1ncnc2[nH]ccc12 |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](CO)Nc1ncnc2[nH]ccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H]([C@H](CO)Nc1c2cc[nH]c2ncn1)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C(CO)Nc1c2cc[nH]c2ncn1)O |
