3-[[4-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfo-anthracen-1-yl]amino]phenyl]-[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]amino]propanoic acid

Systemtic Name: 3-[[4-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfo-anthracen-1-yl]amino]phenyl]-[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]amino]propanoic acid Openeye Name: 3-[4-[(4-amino-9,10-dioxo-3-sulfo-1-anthryl)amino]-N-(5-chloro-2,6-difluoro-pyrimidin-4-yl)anilino]propanoic acid CAS Name: 3-[4-[(4-amino-9,10-dioxo-3-sulfo-1-anthracenyl)amino]-N-(5-chloro-2,6-difluoro-4-pyrimidinyl)anilino]propanoic acid IUPAC Name: 3-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-N-(5-chloro-2,6-difluoropyrimidin-4-yl)anilino]propanoic acid Traditional Name: 3-[4-[(4-amino-9,10-diketo-3-sulfo-1-anthryl)amino]-N-(5-chloro-2,6-difluoro-pyrimidin-4-yl)anilino]propionic acid Formula: C27H18ClF2N5O7S MolecularWeight: 629.975926

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)N(CCC(=O)O)C5=C(C(=NC(=N5)F)F)Cl)S(=O)(=O)O)N

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)N(CCC(=O)O)C5=C(C(=NC(=N5)F)F)Cl)S(=O)(=O)O)N

InChI

InChI=1S/C27H18ClF2N5O7S/c28-21-25(29)33-27(30)34-26(21)35(10-9-18(36)37)13-7-5-12(6-8-13)32-16-11-17(43(40,41)42)22(31)20-19(16)23(38)14-3-1-2-4-15(14)24(20)39/h1-8,11,32H,9-10,31H2,(H,36,37)(H,40,41,42)