M0S
Summary
| Name: | 1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one |
| Formula: | C13 H19 N5 O S2 |
| Formal charge: | 0 |
| Formula weight: | 325.453 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one |
| OpenEye OEToolkits | 2.0.7 | 1,3-dimethyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-9~{H}-purin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c12C(N(C(=O)N(C)c1nc(n2)SCCN3CCCC3)C)=S |
| InChI | InChI | 1.03 | InChI=1S/C13H19N5OS2/c1-16-10-9(11(20)17(2)13(16)19)14-12(15-10)21-8-7-18-5-3-4-6-18/h3-8H2,1-2H3,(H,14,15) |
| InChIKey | InChI | 1.03 | KLAIFKHPSDRWRR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(C)c2[nH]c(SCCN3CCCC3)nc2C1=S |
| SMILES | CACTVS | 3.385 | CN1C(=O)N(C)c2[nH]c(SCCN3CCCC3)nc2C1=S |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2c(nc([nH]2)SCCN3CCCC3)C(=S)N(C1=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2c(nc([nH]2)SCCN3CCCC3)C(=S)N(C1=O)C |
