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

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capecitabine

	Properties	Image
MNX_ID	MNXM8368
reference	chebi:31348
formula	C₁₅H₂₂FN₃O₆
global charge	0
mol weight	359.354
InChIKey	GAGWJHPBXLXJQN-UORFTKCHSA-N
InChI	InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
SMILES	CCCCCOC(=O)NC1=NC(=O)N([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)C=C1F

MNX internals

InChI (mnx)	InChI=1/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
SMILES (mnx)	[CH3:1][CH2:3][CH2:4][CH2:5][CH2:6][O:24][C:15](=[N:18][C:12]1=[N:17][C:14](=[O:22])[N:19]([C@H:13]2[C@H:11]([OH:21])[C@H:10]([OH:20])[C@@H:8]([CH3:2])[O:25]2)[CH:7]=[C:9]1[F:16])[OH:23]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:31348 chebi:31348 GAGWJHPBXLXJQN-UORFTKCHSA-N	capecitabine (1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester 5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine Capecitabin Pentyl [1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamate Xeloda capecitabina capecitabinum pentyl 1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinecarbamate
kegg.drug:D01223 keggD:D01223 GAGWJHPBXLXJQN-UORFTKCHSA-N	Capecitabine (JAN/USP/INN) Xeloda (TN)
hmdb:HMDB0015233 GAGWJHPBXLXJQN-UORFTKCHSA-N	Capecitabine (1-(5-Deoxy-b-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamate pentyl ester (1-(5-Deoxy-b-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester (1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamate pentyl ester (1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester Capecitabin Capecitabina Capecitabinum N(4)-Pentyloxycarbonyl-5'-deoxy-5-fluorocytidine Pentyl 1-(5-deoxy-b-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinecarbamate Pentyl 1-(5-deoxy-b-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinecarbamic acid Pentyl 1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinecarbamate Pentyl 1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinecarbamic acid Pentyl [1-(5-deoxy-b-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamate Pentyl [1-(5-deoxy-b-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamic acid Pentyl [1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamate Pentyl [1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamic acid R340 Xeloda capecitabine pentyl N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}carbamate
seed.compound:cpd09280 seedM:cpd09280 sabiork.compound:14681 sabiorkM:14681 GAGWJHPBXLXJQN-UORFTKCHSA-N	Capecitabine (1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4- pyrimidinyl)-carbamic acid pentyl ester (1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester
kegg.compound:C12650 keggC:C12650 GAGWJHPBXLXJQN-UORFTKCHSA-N	Capecitabine (1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester
hmdb:HMDB15233 keggC:M_C12650 keggD:M_D01223 seedM:M_cpd09280	secondary/obsolete/fantasy identifier