Up3U   Click here for help

GtoPdb Ligand ID: 1751

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 20
Hydrogen bond donors 6
Rotatable bonds 12
Topological polar surface area 395.84
Molecular weight 707
XLogP -6.37
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC1C(COP(=O)(OP(=O)(OP(=O)(OCC2OC(C(C2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[O-])OC(C1O)n1ccc(=O)[nH]c1=O
Isomeric SMILES O[C@@H]1[C@H](COP(=O)(OP(=O)(OP(=O)(OC[C@H]2O[C@H](C([C@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[O-])O[C@H](C1O)n1ccc(=O)[nH]c1=O
InChI InChI=1S/C18H25N4O20P3/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(39-15)5-37-43(31,32)41-45(35,36)42-44(33,34)38-6-8-12(26)14(28)16(40-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,19,23,29)(H,20,24,30)/p-3/t7-,8+,11+,12-,13?,14?,15-,16-/m1/s1
InChI Key JPNWHMPVXHYIKN-VRXVDWQRSA-K
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
Database Links Click here for help
GtoPdb PubChem SID 135651589
PubChem CID 73755005
Search Google for chemical match using the InChIKey JPNWHMPVXHYIKN-VRXVDWQRSA-K
Search Google for chemicals with the same backbone JPNWHMPVXHYIKN
Search UniChem for chemical match using the InChIKey JPNWHMPVXHYIKN-VRXVDWQRSA-K
Search UniChem for chemicals with the same backbone JPNWHMPVXHYIKN