WUH
Summary
Name: | Thymine dimer |
Formula: | C20 H28 N4 O15 P2 |
Formal charge: | -2 |
Formula weight: | 626.402 Da |
Component type: | DNA linking |
Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C20H30N4O15P2/c1-7-15-16-8(2)18(27)22-20(29)24(16)14-4-10(12(38-14)6-35-40(30,31)32)39-41(33,34)36-5-11-9(25)3-13(37-11)23(15)19(28)21-17(7)26/h9-16,25-27H,3-6H2,1-2H3,(H,21,28)(H,22,29)(H,33,34)(H2,30,31,32)/p-2/t9-,10-,11+,12+,13+,14+,15-,16+/m0/s1 |
InChIKey | InChI | 1.06 | MLKSHAMOXDJESO-BIELKLQGSA-L |
SMILES_CANONICAL | CACTVS | 3.385 | CC1=C([O-])NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[C@H]4C[C@@H](O[C@@H]4CO[P](O)(O)=O)N5[C@@H]([C@H]12)C(=C([O-])NC5=O)C)O3 |
SMILES | CACTVS | 3.385 | CC1=C([O-])NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(=O)O[CH]4C[CH](O[CH]4CO[P](O)(O)=O)N5[CH]([CH]12)C(=C([O-])NC5=O)C)O3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C(NC(=O)N2[C@@H]1[C@H]3C(=C(NC(=O)N3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)OP(=O)(OC[C@@H]5[C@H](C[C@H]2O5)O)O)[O-])C)[O-] |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(NC(=O)N2C1C3C(=C(NC(=O)N3C4CC(C(O4)COP(=O)(O)O)OP(=O)(OCC5C(CC2O5)O)O)[O-])C)[O-] |