2WC
Summary
| Name: | 3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic acid |
| Formula: | C20 H23 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 381.428 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylbenzoic acid |
| OpenEye OEToolkits | 1.9.2 | 3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c4cccc(c3nc2nc(nc(OCC1CCCCC1)c2n3)N)c4C |
| InChI | InChI | 1.03 | InChI=1S/C20H23N5O3/c1-11-13(8-5-9-14(11)19(26)27)16-22-15-17(23-16)24-20(21)25-18(15)28-10-12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10H2,1H3,(H,26,27)(H3,21,22,23,24,25) |
| InChIKey | InChI | 1.03 | GPGNHDACAOAHAF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1c(cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(cccc1C(=O)O)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(cccc1C(=O)O)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)N |
