Metabolite BIA 9-1106

Name
BIA 9-1106
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 589.29
Monoisotopic: 588.0298274
Chemical Formula
C21H18Cl2N4O12
InChI Key
KOUQOUIWPDYPRE-UHFFFAOYSA-N
InChI
InChI=1S/C21H18Cl2N4O12/c1-5-10(17(23)26(34)6(2)11(5)22)18-24-19(39-25-18)7-3-8(27(35)36)12(28)9(4-7)37-21-15(31)13(29)14(30)16(38-21)20(32)33/h3-4,13-16,21,28-31H,1-2H3,(H,32,33)
IUPAC Name
3-(5-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-nitrophenyl}-1,2,4-oxadiazol-3-yl)-2,5-dichloro-4,6-dimethylpyridin-1-ium-1-olate
SMILES
CC1=C(C2=NOC(=N2)C2=CC(=C(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)=C2)[N+]([O-])=O)C(Cl)=[N+]([O-])C(C)=C1Cl
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-210.46971
predicted
DeepCCS 1.0 (2019)
[M+H]+212.79477
predicted
DeepCCS 1.0 (2019)
[M+Na]+219.82712
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP0.95Chemaxon
pKa (Strongest Acidic)3.25Chemaxon
pKa (Strongest Basic)-0.47Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area245.68 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity150.13 m3·mol-1Chemaxon
Polarizability52.56 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon