TTW
Summary
| Name: | 5'-O-[hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]thymidine |
| Formula: | C10 H18 N3 O13 P3 |
| Formal charge: | 0 |
| Formula weight: | 481.184 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]thymidine |
| OpenEye OEToolkits | 2.0.6 | [[[[(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]amino]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C(=CN(C(N1)=O)C2CC(C(O2)COP(OP(NP(=O)(O)O)(O)=O)(O)=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C10H18N3O13P3/c1-5-3-13(10(16)11-9(5)15)8-2-6(14)7(25-8)4-24-29(22,23)26-28(20,21)12-27(17,18)19/h3,6-8,14H,2,4H2,1H3,(H,22,23)(H,11,15,16)(H4,12,17,18,19,20,21)/t6-,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | RTOWUXJWTDSUGC-XLPZGREQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2)C(=O)NC1=O |
| SMILES | CACTVS | 3.385 | CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2)C(=O)NC1=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)(NP(=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)(NP(=O)(O)O)O)O |
