EJ8
Summary
| Name: | [(2~{R},4~{a}~{R},6~{R},7~{a}~{R})-6-[2,4-bis(oxidanylidene)-5-(phosphonomethylsulfanylmethyl)pyrimidin-1-yl]-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid |
| Formula: | C18 H22 N2 O11 P2 S |
| Formal charge: | 0 |
| Formula weight: | 536.387 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},4~{a}~{R},6~{R},7~{a}~{R})-6-[2,4-bis(oxidanylidene)-5-(phosphonomethylsulfanylmethyl)pyrimidin-1-yl]-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H22N2O11P2S/c21-16-11(9-34-10-32(23,24)25)7-20(17(22)19-16)15-6-13-14(30-15)8-29-18(31-13,33(26,27)28)12-4-2-1-3-5-12/h1-5,7,13-15H,6,8-10H2,(H,19,21,22)(H2,23,24,25)(H2,26,27,28)/t13-,14-,15-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | KFRRWRABRKBEOD-ATNYBXOESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)CSCC1=CN([C@H]2C[C@H]3O[C@](OC[C@H]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1=O |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)CSCC1=CN([CH]2C[CH]3O[C](OC[CH]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)[C@]2(OC[C@@H]3[C@H](O2)C[C@@H](O3)N4C=C(C(=O)NC4=O)CSCP(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C2(OCC3C(O2)CC(O3)N4C=C(C(=O)NC4=O)CSCP(=O)(O)O)P(=O)(O)O |
