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

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GS-441524

	Properties	Image
MNX_ID	MNXM1113161
reference	chebi:147281
formula	C₁₂H₁₃N₅O₄
global charge	0
mol weight	291.267
InChIKey	BRDWIEOJOWJCLU-LTGWCKQJSA-N
InChI	InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1
SMILES	N#C[C@@]1(C2=CC=C3C(N)=NC=NN32)O[C@H](CO)[C@@H](O)[C@H]1O

MNX internals

InChI (mnx)	InChI=1/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1
SMILES (mnx)	[CH:1]1=[C:6]2[C:11]([NH2:14])=[N:15][CH:5]=[N:16][N:17]2[C:8]([C@@:12]2([C:4]#[N:13])[C@H:10]([OH:20])[C@H:9]([OH:19])[C@@H:7]([CH2:3][OH:18])[O:21]2)=[CH:2]1

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:147281 chebi:147281 BRDWIEOJOWJCLU-LTGWCKQJSA-N	GS-441524 (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile EVO 984 EVO-984 EVO984 GS 441524 GS441524
kegg.compound:C22275 keggC:C22275 BRDWIEOJOWJCLU-LTGWCKQJSA-N	GS-441524
keggC:M_C22275	secondary/obsolete/fantasy identifier