QCK
Summary
| Name: | (4-methyltriazole)-Thymidine-5'-monophosphate |
| Formula: | C13 H18 N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 403.284 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)-3-(1~{H}-1,2,3-triazol-5-ylmethyl)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H18N5O8P/c1-7-4-17(11-2-9(19)10(26-11)6-25-27(22,23)24)13(21)18(12(7)20)5-8-3-14-16-15-8/h3-4,9-11,19H,2,5-6H2,1H3,(H,14,15,16)(H2,22,23,24)/t9-,10+,11+/m0/s1 |
| InChIKey | InChI | 1.03 | CSMLWNXTBCGKPQ-HBNTYKKESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N(Cc3[nH]nnc3)C1=O |
| SMILES | CACTVS | 3.385 | CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N(Cc3[nH]nnc3)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CN(C(=O)N(C1=O)Cc2cnn[nH]2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CN(C(=O)N(C1=O)Cc2cnn[nH]2)C3CC(C(O3)COP(=O)(O)O)O |
