A1BAW
Summary
| Name: | 4-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-4-ol |
| Formula: | C13 H18 N4 O S |
| Formal charge: | 0 |
| Formula weight: | 278.373 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-4-ol |
| OpenEye OEToolkits | 3.1.0.0 | 4-[[(5-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]thian-4-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1(CNc2ncnc3[NH]cc(C)c32)CCSCC1 |
| InChI | InChI | 1.06 | InChI=1S/C13H18N4OS/c1-9-6-14-11-10(9)12(17-8-16-11)15-7-13(18)2-4-19-5-3-13/h6,8,18H,2-5,7H2,1H3,(H2,14,15,16,17) |
| InChIKey | InChI | 1.06 | ZOIHENVMYMLRBA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c[nH]c2ncnc(NCC3(O)CCSCC3)c12 |
| SMILES | CACTVS | 3.385 | Cc1c[nH]c2ncnc(NCC3(O)CCSCC3)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c[nH]c2c1c(ncn2)NCC3(CCSCC3)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c[nH]c2c1c(ncn2)NCC3(CCSCC3)O |
