6QD
Summary
| Name: | 5-(6-oxidanylidene-3~{H}-purin-9-yl)pentylphosphonic acid |
| Synonyms: | 9-[5-(phosphonoheptyl]hypoxanthine |
| Formula: | C10 H15 N4 O4 P |
| Formal charge: | 0 |
| Formula weight: | 286.224 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | 5-(6-oxidanylidene-3~{H}-purin-9-yl)pentylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C10H15N4O4P/c15-10-8-9(11-6-12-10)14(7-13-8)4-2-1-3-5-19(16,17)18/h6-7H,1-5H2,(H,11,12,15)(H2,16,17,18) |
| InChIKey | InChI | 1.03 | HKVZDTLGAPBOBY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)CCCCCn1cnc2C(=O)N=CNc12 |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)CCCCCn1cnc2C(=O)N=CNc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1nc2c(n1CCCCCP(=O)(O)O)NC=NC2=O |
| SMILES | OpenEye OEToolkits | 2.0.5 | c1nc2c(n1CCCCCP(=O)(O)O)NC=NC2=O |
