DISODIUM 5-[[4-AMINO-6-ANILINO-1,3,5-TRIAZIN-2-YL]AMINO]-2-[2-[4-[(4,6-DIAMINO-1,3,5-TRIAZIN-2-YL)AMINO]-2-SULPHONATOPHENYL]VINYL]BENZENESULPHONATE

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

Structure

InChI Key NBHXUBJBRYYUTA-KMXZHCNGSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC=3N=C(N=C(N3)NC=4C=CC=CC4)N)NC=5N=C(N=C(N5)N)N
InChI
InChI=1/C26H24N12O6S2.2Na/c27-21-33-22(28)35-24(34-21)31-17-10-8-14(19(12-17)45(39,40)41)6-7-15-9-11-18(13-20(15)46(42,43)44)32-26-37-23(29)36-25(38-26)30-16-4-2-1-3-5-16;;/h1-13H,(H,39,40,41)(H,42,43,44)(H5,27,28,31,33,34,35)(H4,29,30,32,36,37,38);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H24N12O6S2
Molecular Weight 708.1
AlogP -6.22
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 7.0
Polar Surface Area 317.77
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 52298-21-2
NORMAN SUSDAT
PubChem 53428507
CONTENTS