GLYCINE, N-[3-AMINO-4-[[7-[[4-[[4-[[7-[[2-AMINO-4-[(CARBOXYMETHYL)AMINO]PHENYL]AZO]-1-HYDROXY-3-SULFO-2-NAPHTHALENYL]AZO]PHENYL]AMINO]-2-SULFOPHENYL]AZO]-8-HYDROXY-6-SULFO-2-NAPHTHALENYL]AZO]PHENYL]-, TRISODIUM SALT

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

Structure

InChI Key CQTAQKVHXKHTGX-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C([O-])CNC1=CC=C(N=NC2=CC=C3C=C(C(N=NC4=CC=C(C=C4)NC5=CC=C(N=NC6=C(O)C7=CC(N=NC8=CC=C(C=C8N)NCC(=O)[O-])=CC=C7C=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O)=C(O)C3=C2)S(=O)(=O)[O-])C(N)=C1
InChI
InChI=1/C48H39N13O15S3.3Na/c49-35-19-28(51-22-43(62)63)9-12-37(35)57-55-31-3-1-24-15-41(78(71,72)73)45(47(66)33(24)17-31)60-54-27-7-5-26(6-8-27)53-30-11-14-39(40(21-30)77(68,69)70)59-61-46-42(79(74,75)76)16-25-2-4-32(18-34(25)48(46)67)56-58-38-13-10-29(20-36(38)50)52-23-44(64)65;;;/h1-21,51-53,66-67H,22-23,49-50H2,(H,62,63)(H,64,65)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H39N13O15S3
Molecular Weight 1199.13
AlogP -1.58
Hydrogen Bond Acceptor 25.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 19.0
Polar Surface Area 473.67
Heavy Atoms 82.0

Cross References

Resources Reference
CAS NUMBER 67846-57-5
NORMAN SUSDAT
PubChem 16131240
CONTENTS