9RC
Summary
| Name: | 5'-O-[(S)-hydroxy(4-nitrophenoxy)phosphoryl]thymidine |
| Synonyms: | PNP-TMP |
| Formula: | C16 H18 N3 O10 P |
| Formal charge: | 0 |
| Formula weight: | 443.302 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(S)-hydroxy(4-nitrophenoxy)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]methyl (4-nitrophenyl) hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(=O)C(C)=CN1C2CC(O)C(O2)COP(Oc3ccc([N+]([O-])=O)cc3)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H18N3O10P/c1-9-7-18(16(22)17-15(9)21)14-6-12(20)13(28-14)8-27-30(25,26)29-11-4-2-10(3-5-11)19(23)24/h2-5,7,12-14,20H,6,8H2,1H3,(H,25,26)(H,17,21,22)/t12-,13+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | RWOAVOYBVRQNIZ-BFHYXJOUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)Oc3ccc(cc3)[N+]([O-])=O)O2)C(=O)NC1=O |
| SMILES | CACTVS | 3.385 | CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)Oc3ccc(cc3)[N+]([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)Oc3ccc(cc3)[N+](=O)[O-])O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)Oc3ccc(cc3)[N+](=O)[O-])O |
