α.β-methylene-2-thio-UDP   Click here for help

GtoPdb Ligand ID: 6203

Synonyms: α,β-methylene-UDP
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 202.79
Molecular weight 414.04
XLogP -0.76
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CC1C(COP(=O)(CP(=O)(O)O)O)OC(C1C)n1ccc(=O)[nH]c1=S
Isomeric SMILES C[C@@H]1[C@@H](COP(=O)(CP(=O)(O)O)O)O[C@H]([C@@H]1C)n1ccc(=O)[nH]c1=S
InChI InChI=1S/C12H20N2O8P2S/c1-7-8(2)11(14-4-3-10(15)13-12(14)25)22-9(7)5-21-24(19,20)6-23(16,17)18/h3-4,7-9,11H,5-6H2,1-2H3,(H,19,20)(H,13,15,25)(H2,16,17,18)/t7-,8+,9+,11+/m0/s1
InChI Key HGGLEWIKYOGGHB-YSSBGUOXSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[({[(2S,3S,4R,5R)-3,4-dimethyl-5-(4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl]phosphonic acid
Synonyms Click here for help
α,β-methylene-UDP
Database Links Click here for help
GtoPdb PubChem SID 178102824
PubChem CID 73755188
Search Google for chemical match using the InChIKey HGGLEWIKYOGGHB-YSSBGUOXSA-N
Search Google for chemicals with the same backbone HGGLEWIKYOGGHB
Search UniChem for chemical match using the InChIKey HGGLEWIKYOGGHB-YSSBGUOXSA-N
Search UniChem for chemicals with the same backbone HGGLEWIKYOGGHB