Basic Information
| VGSC-DB ID | NA0111 | |
|---|---|---|
| PubChem CID | 159269 | |
| IUPAC Name | 1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione | |
| Molecular Formula | C10H14N2O5 |
|
| Molecular Weight | 242.23g/mol | |
| IC50/EC50* (nM) | 3162278 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O | |
| Category | Small molecules | |
| InChI | InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1 | |
| InChI Key | IQFYYKKMVGJFEH-CSMHCCOUSA-N | |
| Article DOI | 10.1016/j.vascn.2014.07.002 | |
| PMID | 25087753 | |
| Authors | Mirams, GR; Davies, MR; Brough, SJ; Bridgland-Taylor, MH; Cui, Y; Gavaghan, DJ; Abi-Gerges, N | |
| Institution | University of Oxford | |
Calculated Properties
| Heavy Atom Count | 17 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| logP | -1.11 | Computed by ADMETlab2.0 |
| logS | -0.46 | Computed by ADMETlab2.0 |
| logD | -1.45 | Computed by ADMETlab2.0 |