6WA
Summary
| Name: | 3-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl-(3-phosphonopropyl)amino]propylphosphonic acid |
| Synonyms: | 9-[N,N-(Bis-3-phosphonopropyl)aminomethyl]-9-deazahypoxanthine |
| Formula: | C13 H22 N4 O7 P2 |
| Formal charge: | 0 |
| Formula weight: | 408.284 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | 3-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl-(3-phosphonopropyl)amino]propylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H22N4O7P2/c18-13-12-11(15-9-16-13)10(7-14-12)8-17(3-1-5-25(19,20)21)4-2-6-26(22,23)24/h7,9,14H,1-6,8H2,(H,15,16,18)(H2,19,20,21)(H2,22,23,24) |
| InChIKey | InChI | 1.03 | UJUSHVYEYJBIDB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)CCCN(CCC[P](O)(O)=O)Cc1c[nH]c2C(=O)NC=Nc12 |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)CCCN(CCC[P](O)(O)=O)Cc1c[nH]c2C(=O)NC=Nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1c(c2c([nH]1)C(=O)NC=N2)CN(CCCP(=O)(O)O)CCCP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.5 | c1c(c2c([nH]1)C(=O)NC=N2)CN(CCCP(=O)(O)O)CCCP(=O)(O)O |
