3L5
Summary
| Name: | (2-{[2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl][2-(2-phosphonoethoxy)ethyl]amino}ethyl)phosphonic acid |
| Formula: | C13 H24 N6 O8 P2 |
| Formal charge: | 0 |
| Formula weight: | 454.313 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2-{[2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl][2-(2-phosphonoethoxy)ethyl]amino}ethyl)phosphonic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[2-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)CCOCCN(CCP(=O)(O)O)CCn1c2NC(=NC(=O)c2nc1)N |
| InChI | InChI | 1.03 | InChI=1S/C13H24N6O8P2/c14-13-16-11-10(12(20)17-13)15-9-19(11)2-1-18(4-7-28(21,22)23)3-5-27-6-8-29(24,25)26/h9H,1-8H2,(H2,21,22,23)(H2,24,25,26)(H3,14,16,17,20) |
| InChIKey | InChI | 1.03 | ONMAFLJUDYCSLA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2ncn(CCN(CCOCC[P](O)(O)=O)CC[P](O)(O)=O)c2N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2ncn(CCN(CCOCC[P](O)(O)=O)CC[P](O)(O)=O)c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1CCN(CCOCCP(=O)(O)O)CCP(=O)(O)O)NC(=NC2=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1CCN(CCOCCP(=O)(O)O)CCP(=O)(O)O)NC(=NC2=O)N |
