1,2-BIS[4-[4-{4-(4-SULFOPHENYLAZO)-2-SULFOPHENYLAZO}-2-UREIDO-PHENYL-AMINO]-6-FLUORO-1,3,5-TRIAZIN-2-YLAMINO]PROPANE

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

Structure

InChI Key NSJXXRKYSQMCAN-HQMKHLFISA-N
Smiles CC(CNc1nc(F)nc(Nc2ccc(cc2NC(N)=O)N=Nc2ccc(cc2S(O)(=O)=O)N=Nc2ccc(cc2)S(O)(=O)=O)n1)Nc1nc(F)nc(Nc2ccc(cc2NC(N)=O)N=Nc2ccc(cc2S(O)(=O)=O)N=Nc2ccc(cc2)S(O)(=O)=O)n1
InChI
InChI=1S/C47H40F2N22O14S4/c1-23(53-45-59-41(49)61-47(63-45)57-33-15-7-27(19-37(33)55-43(51)73)69-71-35-17-9-29(21-39(35)89(83,84)85)67-65-25-4-12-31(13-5-25)87(77,78)79)22-52-44-58-40(48)60-46(62-44)56-32-14-6-26(18-36(32)54-42(50)72)68-70-34-16-8-28(20-38(34)88(80,81)82)66-64-24-2-10-30(11-3-24)86(74,75)76/h2-21,23H,22H2,1H3,(H3,50,54,72)(H3,51,55,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H2,52,56,58,60,62)(H2,53,57,59,61,63)/b66-64+,67-65+,70-68+,71-69+

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H40F2N22O14S4
Molecular Weight 1302.19
AlogP 7.88
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 19.0
Polar Surface Area 566.96
Heavy Atoms 89.0

Cross References

Resources Reference
CAS NUMBER 149850-31-7
NORMAN SUSDAT
CONTENTS