3L3
Summary
| Name: | [(E)-2-(2-{[2-(2-amino-8-bromo-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)ethenyl]phosphonic acid |
| Formula: | C13 H19 Br N6 O8 P2 |
| Formal charge: | 0 |
| Formula weight: | 529.177 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(E)-2-(2-{[2-(2-amino-8-bromo-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)ethenyl]phosphonic acid |
| OpenEye OEToolkits | 1.7.6 | [(E)-2-[2-(2-azanyl-8-bromanyl-6-oxidanylidene-1H-purin-9-yl)ethyl-[2-[(E)-2-phosphonoethenoxy]ethyl]amino]ethenyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)/C=C/N(CCO/C=C/P(=O)(O)O)CCn1c2N=C(NC(=O)c2nc1Br)N |
| InChI | InChI | 1.03 | InChI=1S/C13H19BrN6O8P2/c14-12-16-9-10(17-13(15)18-11(9)21)20(12)2-1-19(4-7-29(22,23)24)3-5-28-6-8-30(25,26)27/h4,6-8H,1-3,5H2,(H2,22,23,24)(H2,25,26,27)(H3,15,17,18,21)/b7-4+,8-6+ |
| InChIKey | InChI | 1.03 | PVMQSKKLLHWGSB-IJYBVRAASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(CCN(CCO/C=C/[P](O)(O)=O)\C=C\[P](O)(O)=O)c(Br)nc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(CCN(CCOC=C[P](O)(O)=O)C=C[P](O)(O)=O)c(Br)nc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C(CN(CCO/C=C/P(=O)(O)O)/C=C/P(=O)(O)O)n1c2c(nc1Br)C(=O)NC(=N2)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(CN(CCOC=CP(=O)(O)O)C=CP(=O)(O)O)n1c2c(nc1Br)C(=O)NC(=N2)N |
