PU6
Summary
| Name: | 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H- |
| Formula: | C17 H19 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 325.365 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-9H-purin-6-amine |
| OpenEye OEToolkits | 1.5.0 | 8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-purin-6-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O1c2ccc(cc2OC1)Cc3nc4c(ncnc4n3CCCC)N |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCn1c(Cc2ccc3OCOc3c2)nc4c(N)ncnc14 |
| SMILES | CACTVS | 3.341 | CCCCn1c(Cc2ccc3OCOc3c2)nc4c(N)ncnc14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCn1c(nc2c1ncnc2N)Cc3ccc4c(c3)OCO4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCn1c(nc2c1ncnc2N)Cc3ccc4c(c3)OCO4 |
| InChI | InChI | 1.03 | InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20) |
| InChIKey | InChI | 1.03 | JCDXXNIRWRRGBX-UHFFFAOYSA-N |
