3L8
Summary
| Name: | [(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-phosphonoethyl)amino}ethoxy)methyl]phosphonic acid |
| Formula: | C12 H21 N5 O8 P2 |
| Formal charge: | 0 |
| Formula weight: | 425.271 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-phosphonoethyl)amino}ethoxy)methyl]phosphonic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[2-(6-oxidanylidene-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethoxymethylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)COCCN(CCP(=O)(O)O)CCn1c2N=CNC(=O)c2nc1 |
| InChI | InChI | 1.03 | InChI=1S/C12H21N5O8P2/c18-12-10-11(13-7-14-12)17(8-15-10)2-1-16(4-6-26(19,20)21)3-5-25-9-27(22,23)24/h7-8H,1-6,9H2,(H,13,14,18)(H2,19,20,21)(H2,22,23,24) |
| InChIKey | InChI | 1.03 | DOQZRNUAQKXUPD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)CCN(CCOC[P](O)(O)=O)CCn1cnc2C(=O)NC=Nc12 |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)CCN(CCOC[P](O)(O)=O)CCn1cnc2C(=O)NC=Nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1CCN(CCOCP(=O)(O)O)CCP(=O)(O)O)N=CNC2=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1CCN(CCOCP(=O)(O)O)CCP(=O)(O)O)N=CNC2=O |
