WXG
Summary
| Name: | 1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one |
| Formula: | C11 H13 N5 O S |
| Formal charge: | 0 |
| Formula weight: | 263.319 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one |
| OpenEye OEToolkits | 2.0.7 | 1-[2-(9~{H}-purin-6-ylsulfanyl)ethyl]pyrrolidin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ncnc2ncnc12)SCCN3C(=O)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C11H13N5OS/c17-8-2-1-3-16(8)4-5-18-11-9-10(13-6-12-9)14-7-15-11/h6-7H,1-5H2,(H,12,13,14,15) |
| InChIKey | InChI | 1.03 | OYAIJZAKIFCNCV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1CCCN1CCSc2ncnc3[nH]cnc23 |
| SMILES | CACTVS | 3.385 | O=C1CCCN1CCSc2ncnc3[nH]cnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1[nH]c2c(n1)c(ncn2)SCCN3CCCC3=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1[nH]c2c(n1)c(ncn2)SCCN3CCCC3=O |
