FDV
Summary
| Name: | 5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]thymidine |
| Formula: | C12 H21 N2 O13 P3 |
| Formal charge: | 0 |
| Formula weight: | 494.222 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]thymidine |
| OpenEye OEToolkits | 2.0.6 | [(1~{S})-1-[[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1(C=C(C(NC1=O)=O)C)C2OC(C(C2)O)COP(=O)(O)OP(O)(C(P(=O)(O)O)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C12H21N2O13P3/c1-6-4-14(12(17)13-11(6)16)10-3-8(15)9(26-10)5-25-30(23,24)27-29(21,22)7(2)28(18,19)20/h4,7-10,15H,3,5H2,1-2H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t7-,8-,9+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | UWVKVMOYWXUGRK-AXTSPUMRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C)C(=O)NC2=O |
| SMILES | CACTVS | 3.385 | C[CH]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH](C[CH]1O)N2C=C(C)C(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)([C@@H](C)P(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(C(C)P(=O)(O)O)O)O |
