J4F
Summary
| Name: | 3-[4-[[1-[(4-chloranyl-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid |
| Synonyms: | 3-(4-((1-((4-chloro-1H-indol-2-yl)methyl)-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)amino)-6-methylpyrimidin-2-yl)propanoic acid |
| Formula: | C24 H23 Cl N8 O4 |
| Formal charge: | 0 |
| Formula weight: | 522.944 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[4-[[1-[(4-chloranyl-1~{H}-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H23ClN8O4/c1-12-9-18(28-17(26-12)7-8-19(34)35)29-23-30-21-20(31(23)2)22(36)33(24(37)32(21)3)11-13-10-14-15(25)5-4-6-16(14)27-13/h4-6,9-10,27H,7-8,11H2,1-3H3,(H,34,35)(H,26,28,29,30) |
| InChIKey | InChI | 1.03 | ILEKCBRCJDWEIR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(Cc2[nH]c3cccc(Cl)c3c2)C(=O)c4n(C)c(Nc5cc(C)nc(CCC(O)=O)n5)nc14 |
| SMILES | CACTVS | 3.385 | CN1C(=O)N(Cc2[nH]c3cccc(Cl)c3c2)C(=O)c4n(C)c(Nc5cc(C)nc(CCC(O)=O)n5)nc14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(n1)CCC(=O)O)Nc2nc3c(n2C)C(=O)N(C(=O)N3C)Cc4cc5c([nH]4)cccc5Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(n1)CCC(=O)O)Nc2nc3c(n2C)C(=O)N(C(=O)N3C)Cc4cc5c([nH]4)cccc5Cl |
