M1D
Summary
| Name: | 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid |
| Formula: | C11 H14 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 266.253 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid |
| OpenEye OEToolkits | 2.0.7 | 4-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N(C(=O)c2c(N1C)ncn2CCCC(O)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C11H14N4O4/c1-13-9-8(10(18)14(2)11(13)19)15(6-12-9)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17) |
| InChIKey | InChI | 1.03 | KCQMWMWEALWVLJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(C)c2ncn(CCCC(O)=O)c2C1=O |
| SMILES | CACTVS | 3.385 | CN1C(=O)N(C)c2ncn(CCCC(O)=O)c2C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2c(n(cn2)CCCC(=O)O)C(=O)N(C1=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2c(n(cn2)CCCC(=O)O)C(=O)N(C1=O)C |
