A1JOZ
Summary
| Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-3-methyl-2-oxidanylidene-4-phenylmethoxyimino-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid |
| Formula: | C18 H25 N3 O11 P2 |
| Formal charge: | 0 |
| Formula weight: | 521.352 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-3-methyl-2-oxidanylidene-4-phenylmethoxyimino-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H25N3O11P2/c1-20-14(19-30-9-12-5-3-2-4-6-12)7-8-21(18(20)24)17-16(23)15(22)13(32-17)10-31-34(28,29)11-33(25,26)27/h2-8,13,15-17,22-23H,9-11H2,1H3,(H,28,29)(H2,25,26,27)/b19-14+/t13-,15-,16-,17-/m1/s1 |
| InChIKey | InChI | 1.06 | JOCMZOPRZSOYRO-XWJPGZQWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN/1C(=O)N(C=CC/1=N/OCc2ccccc2)[C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | CN1C(=O)N(C=CC1=NOCc2ccccc2)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1/C(=N/OCc2ccccc2)/C=CN(C1=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C(=NOCc2ccccc2)C=CN(C1=O)C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O |
