1,3-BIS{6-FLUORO-4-[1,5-DISULFO-4-(3-AMINOCARBONYL-1-ETHYL-6-HYDROXY-4-METHYLPYRID-2-ON-5-YLAZO)PHENYL-2-YLAMINO]-1,3,5-TRIAZIN-2-YLAMINO}PROPANE LITHIUM

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key FXKYPTVTSPPQBE-TWBZJHIHSA-N
Smiles [Li]C(CCNc1nc(F)nc(Nc2cc(N=Nc3c(C)c(C(N)=O)c(=O)n(CC)c3O)c(cc2S(O)(=O)=O)S(O)(=O)=O)n1)Nc1nc(F)nc(Nc2cc(N=Nc3c(C)c(C(N)=O)c(=O)n(CC)c3O)c(cc2S(O)(=O)=O)S(O)(=O)=O)n1
InChI
InChI=1S/C39H39F2N18O18S4.Li/c1-5-58-30(62)24(28(42)60)14(3)26(32(58)64)56-54-18-10-16(20(78(66,67)68)12-22(18)80(72,73)74)46-38-50-34(40)48-36(52-38)44-8-7-9-45-37-49-35(41)51-39(53-37)47-17-11-19(23(81(75,76)77)13-21(17)79(69,70)71)55-57-27-15(4)25(29(43)61)31(63)59(6-2)33(27)65;/h8,10-13,64-65H,5-7,9H2,1-4H3,(H2,42,60)(H2,43,61)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H2,44,46,48,50,52)(H2,45,47,49,51,53);/b56-54+,57-55+;

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H39F2Li1N18O18S4
Molecular Weight 1220.17
AlogP 1.76
Hydrogen Bond Acceptor 27.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 19.0
Polar Surface Area 574.69
Heavy Atoms 82.0

Cross References

Resources Reference
CAS NUMBER 149850-29-3
NORMAN SUSDAT
CONTENTS