3L4
Summary
| Name: | [(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid |
| Formula: | C12 H20 N6 O8 P2 |
| Formal charge: | 0 |
| Formula weight: | 438.27 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[2-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)ethyl-[(E)-2-phosphonoethenyl]amino]ethoxymethylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)/C=C/N(CCOCP(=O)(O)O)CCn1c2N=C(NC(=O)c2nc1)N |
| InChI | InChI | 1.03 | InChI=1S/C12H20N6O8P2/c13-12-15-10-9(11(19)16-12)14-7-18(10)2-1-17(4-6-27(20,21)22)3-5-26-8-28(23,24)25/h4,6-7H,1-3,5,8H2,(H2,20,21,22)(H2,23,24,25)(H3,13,15,16,19)/b6-4+ |
| InChIKey | InChI | 1.03 | HGNAMUIMUCHWJL-GQCTYLIASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(CCN(CCOC[P](O)(O)=O)/C=C/[P](O)(O)=O)cnc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(CCN(CCOC[P](O)(O)=O)C=C[P](O)(O)=O)cnc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1CCN(CCOCP(=O)(O)O)/C=C/P(=O)(O)O)N=C(NC2=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1CCN(CCOCP(=O)(O)O)C=CP(=O)(O)O)N=C(NC2=O)N |
