XMO
Summary
| Name: | N-hydroxy-5'-O-(2-methylpropanoyl)cytidine |
| Synonyms: | Molnupiravir |
| Formula: | C13 H19 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 329.306 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-hydroxy-5'-O-(2-methylpropanoyl)cytidine |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[4-(oxidanylamino)-2-oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)C(=O)OCC1OC(N2C=CC(=NC2=O)NO)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1 |
| InChIKey | InChI | 1.06 | HTNPEHXGEKVIHG-QCNRFFRDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)NO |
| SMILES | CACTVS | 3.385 | CC(C)C(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)NO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)NO)O)O |
