5B6

[5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate

Created: 2015-09-01
Last modified:  2016-08-10

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count51
Aromatic Bond Count18
2D diagram of 5B6
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Chemical Component Summary

Name[5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)[6-methyl-5-oxidanyl-4-[[(E)-(4-oxidanyl-6-pyridin-2-yl-pyridin-2-yl)methylideneamino]methyl]pyridin-3-yl]methyl dihydrogen phosphate
FormulaC19 H19 N4 O6 P
Molecular Weight430.351
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OP(OCc1cnc(c(c1C\N=C\c2cc(cc(n2)c3ccccn3)O)O)C)(O)=O
SMILESCACTVS3.385Cc1ncc(CO[P](O)(O)=O)c(CN=Cc2cc(O)cc(n2)c3ccccn3)c1O
SMILESOpenEye OEToolkits1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)CN=Cc2cc(cc(n2)c3ccccn3)O)O
Canonical SMILESCACTVS3.385 Cc1ncc(CO[P](O)(O)=O)c(CN=Cc2cc(O)cc(n2)c3ccccn3)c1O
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C/c2cc(cc(n2)c3ccccn3)O)O
InChIInChI1.03 InChI=1S/C19H19N4O6P/c1-12-19(25)16(13(8-22-12)11-29-30(26,27)28)10-20-9-14-6-15(24)7-18(23-14)17-4-2-3-5-21-17/h2-9,25H,10-11H2,1H3,(H,23,24)(H2,26,27,28)/b20-9+
InChIKeyInChI1.03 MXRNEZXMCIDZEM-AWQFTUOYSA-N