sodium 7-[[4-azanyl-2-[(5-chloranyl-6-methyl-2-methylsulfonyl-pyrimidin-4-yl)amino]-5-sulfo-phenyl]diazenyl]-3,5-disulfo-naphthalene-1-sulfonate

Systemtic Name: sodium 7-[[4-azanyl-2-[(5-chloranyl-6-methyl-2-methylsulfonyl-pyrimidin-4-yl)amino]-5-sulfo-phenyl]diazenyl]-3,5-disulfo-naphthalene-1-sulfonate Openeye Name: sodium 7-[4-amino-2-[(5-chloro-6-methyl-2-methylsulfonyl-pyrimidin-4-yl)amino]-5-sulfo-phenyl]azo-3,5-disulfo-naphthalene-1-sulfonate CAS Name: sodium 7-[4-amino-2-[(5-chloro-6-methyl-2-methylsulfonyl-4-pyrimidinyl)amino]-5-sulfophenyl]azo-3,5-disulfo-1-naphthalenesulfonate IUPAC Name: sodium 7-[[4-amino-2-[(5-chloro-6-methyl-2-methylsulfonylpyrimidin-4-yl)amino]-5-sulfophenyl]diazenyl]-3,5-disulfonaphthalene-1-sulfonate Traditional Name: sodium 7-[4-amino-2-[(5-chloro-2-mesyl-6-methyl-pyrimidin-4-yl)amino]-5-sulfo-phenyl]azo-3,5-disulfo-naphthalene-1-sulfonate Formula: C22H18ClN6NaO14S5 MolecularWeight: 809.17789

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)S(=O)(=O)C)NC2=CC(=C(C=C2N=NC3=CC(=C4C=C(C=C(C4=C3)S(=O)(=O)[O-])S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)N)Cl.[Na+]

Isomeric SMILES

CC1=C(C(=NC(=N1)S(=O)(=O)C)NC2=CC(=C(C=C2N=NC3=CC(=C4C=C(C=C(C4=C3)S(=O)(=O)[O-])S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)N)Cl.[Na+]

InChI

InChI=1S/C22H19ClN6O14S5.Na/c1-9-20(23)21(27-22(25-9)44(2,30)31)26-15-7-14(24)19(48(41,42)43)8-16(15)29-28-10-3-12-13(17(4-10)46(35,36)37)5-11(45(32,33)34)6-18(12)47(38,39)40;/h3-8H,24H2,1-2H3,(H,25,26,27)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43);/q;+1/p-1