LST
Summary
| Name: | [(1R,5R,7R,8S)-2-methyl-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate |
| Formula: | C12 H18 N3 O10 P S |
| Formal charge: | 0 |
| Formula weight: | 427.324 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.9.2 | [(1R,5R,7R,8S)-2-methyl-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H18N3O10PS/c1-6-3-15(11(18)13-9(6)17)10-7-8(16)12(25-10,4-24-26(19,20)21)5-27(22,23)14(7)2/h3,7-8,10,16H,4-5H2,1-2H3,(H,13,17,18)(H2,19,20,21)/t7-,8+,10-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | GLEXYOQXMPFGCY-CCCLYZFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1[C@@H]2[C@H](O)[C@](CO[P](O)(O)=O)(C[S]1(=O)=O)O[C@H]2N3C=C(C)C(=O)NC3=O |
| SMILES | CACTVS | 3.385 | CN1[CH]2[CH](O)[C](CO[P](O)(O)=O)(C[S]1(=O)=O)O[CH]2N3C=C(C)C(=O)NC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O2)(CS(=O)(=O)N3C)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CS(=O)(=O)N3C)COP(=O)(O)O)O |
