IVQ
Summary
| Name: | 8-(5~{H}-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-7-(phenylmethyl)-3-propyl-purine-2,6-dione |
| Formula: | C24 H22 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 458.469 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 8-(5~{H}-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-7-(phenylmethyl)-3-propyl-purine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H22N6O4/c1-2-8-29-22-21(23(31)28-24(29)32)30(12-14-6-4-3-5-7-14)20(27-22)11-19-25-15-9-17-18(34-13-33-17)10-16(15)26-19/h3-7,9-10H,2,8,11-13H2,1H3,(H,25,26)(H,28,31,32) |
| InChIKey | InChI | 1.06 | DXPLGNDECHMRIY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5cc6OCOc6cc5n4)nc12 |
| SMILES | CACTVS | 3.385 | CCCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5cc6OCOc6cc5n4)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCN1c2c(n(c(n2)Cc3[nH]c4cc5c(cc4n3)OCO5)Cc6ccccc6)C(=O)NC1=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCN1c2c(n(c(n2)Cc3[nH]c4cc5c(cc4n3)OCO5)Cc6ccccc6)C(=O)NC1=O |
