MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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UK-121,265

	Properties	Image
MNX_ID	MNXM162007
reference	chebi:175687
formula	C₁₆H₁₄F₃N₅O₂
global charge	0
mol weight	365.315
InChIKey	KPLFPLUCFPRUHU-MGPLVRAMSA-N
InChI	InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
SMILES	C[C@@H](C1=NC=[N+]([O-])C=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

MNX internals

InChI (mnx)	InChI=1/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
SMILES (mnx)	[CH3:1][C@@H:10]([C:15]1=[N:21][CH:9]=[N+:24]([O-:26])[CH:5]=[C:14]1[F:19])[C@:16]([CH2:6][N:23]1[CH:8]=[N:20][CH:7]=[N:22]1)([C:12]1=[C:13]([F:18])[CH:4]=[C:11]([F:17])[CH:2]=[CH:3]1)[OH:25]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:175687 chebi:175687 KPLFPLUCFPRUHU-MGPLVRAMSA-N	UK-121,265 (2R,3S)-2-(2,4-diluorophenyl)-3-(5-luoro-1-oxidopyrimidin-1-ium-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
hmdb:HMDB0060893 KPLFPLUCFPRUHU-MGPLVRAMSA-N	UK-121,265 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidin-1-ium-1-olate 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidin-1-ium-1-olate
hmdb:HMDB0060591 hmdb:HMDB60591 hmdb:HMDB60893	secondary/obsolete/fantasy identifier