WXS
Summary
| Name: | 4-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one |
| Formula: | C10 H8 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 264.261 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one |
| OpenEye OEToolkits | 2.0.7 | 4-methyl-5-(9~{H}-purin-6-ylsulfanylmethyl)-1,3-dioxol-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(c1c(ncn1)ncn2)SCC3=C(C)OC(=O)O3 |
| InChI | InChI | 1.03 | InChI=1S/C10H8N4O3S/c1-5-6(17-10(15)16-5)2-18-9-7-8(12-3-11-7)13-4-14-9/h3-4H,2H2,1H3,(H,11,12,13,14) |
| InChIKey | InChI | 1.03 | IKONPSAKEQUJQO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(CSc2ncnc3[nH]cnc23)OC(=O)O1 |
| SMILES | CACTVS | 3.385 | CC1=C(CSc2ncnc3[nH]cnc23)OC(=O)O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C(OC(=O)O1)CSc2c3c([nH]cn3)ncn2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(OC(=O)O1)CSc2c3c([nH]cn3)ncn2 |
