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

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abacavir

	Properties	Image
MNX_ID	MNXM114083
reference	chebi:421707
formula	C₁₄H₁₈N₆O
global charge	0
mol weight	286.339
InChIKey	MCGSCOLBFJQGHM-SCZZXKLOSA-N
InChI	InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
SMILES	NC1=NC(NC2CC2)=C2N=CN([C@H]3C=C[C@@H](CO)C3)C2=N1

MNX internals

InChI (mnx)	InChI=1/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
SMILES (mnx)	[CH:1]1=[CH:4][C@H:10]([N:20]2[CH:7]=[N:16][C:11]3=[C:12]([NH:17][CH:9]4[CH2:2][CH2:3]4)[NH:18][C:14](=[NH:15])[N:19]=[C:13]32)[CH2:5][C@@H:8]1[CH2:6][OH:21]

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
reactome:R-ALL-2161185 reactomeM:R-ALL-2161185 reactome:R-ALL-2161525 reactomeM:R-ALL-2161525 CHEBI:421707 chebi:421707 MCGSCOLBFJQGHM-SCZZXKLOSA-N	abacavir ABC Abacavir {(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol {(1S-cis)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
seed.compound:cpd04786 seedM:cpd04786 kegg.compound:C07624 keggC:C07624 MCGSCOLBFJQGHM-SCZZXKLOSA-N	Abacavir
kegg.drug:D07057 keggD:D07057 MCGSCOLBFJQGHM-SCZZXKLOSA-N	Abacavir (INN)
hmdb:HMDB0015182 MCGSCOLBFJQGHM-SCZZXKLOSA-N	Abacavir (1S,4R)-4-(2-Amino-6-(cyclopropylamino)-9H-purin-9-yl)-2-cyclopentene-1-methanol ABC Abacavir succinate Abacavir sulfate Ziagen [(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methanol abacavir {(1S-cis)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
metacyc.compound:CPD-26599 metacycM:CPD-26599 MCGSCOLBFJQGHM-SCZZXKLOSA-N	abacavir {(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol {(1S-cis)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
hmdb:HMDB0251820 MCGSCOLBFJQGHM-UHFFFAOYSA-N	ent-Abacavir (1S,4R)-4-(2-Amino-6-(cyclopropylamino)-9H-purin-9-yl)-2-cyclopentene-1-methanol Abacavir Abacavir succinate Abacavir sulfate abacavir {4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
hmdb:HMDB15182 chebi:193608 chebi:2360 chebi:441792 chebi:520984 chebi:525912 keggC:M_C07624 keggD:M_D07057 seedM:M_cpd04786	secondary/obsolete/fantasy identifier