3L7
Summary
| Name: | (2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid |
| Formula: | C13 H21 N5 O8 P2 |
| Formal charge: | 0 |
| Formula weight: | 437.282 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-{[(E)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[2-(6-oxidanylidene-1H-purin-9-yl)ethyl-[2-[(E)-2-phosphonoethenoxy]ethyl]amino]ethylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)/C=C/OCCN(CCP(=O)(O)O)CCn1c2N=CNC(=O)c2nc1 |
| InChI | InChI | 1.03 | InChI=1S/C13H21N5O8P2/c19-13-11-12(14-9-15-13)18(10-16-11)2-1-17(4-7-27(20,21)22)3-5-26-6-8-28(23,24)25/h6,8-10H,1-5,7H2,(H,14,15,19)(H2,20,21,22)(H2,23,24,25)/b8-6+ |
| InChIKey | InChI | 1.03 | SGNFOZIWXPTVIN-SOFGYWHQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)CCN(CCO\C=C\[P](O)(O)=O)CCn1cnc2C(=O)NC=Nc12 |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)CCN(CCOC=C[P](O)(O)=O)CCn1cnc2C(=O)NC=Nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1CCN(CCO/C=C/P(=O)(O)O)CCP(=O)(O)O)N=CNC2=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1CCN(CCOC=CP(=O)(O)O)CCP(=O)(O)O)N=CNC2=O |
