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

Feedback

adefovir

	Properties	Image
MNX_ID	MNXM40256
reference	chebi:2469
formula	C₈H₁₂N₅O₄P
global charge	0
mol weight	273.189
InChIKey	SUPKOOSCJHTBAH-UHFFFAOYSA-N
InChI	InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
SMILES	NC1=NC=NC2=C1N=CN2CCOCP(=O)(O)O

MNX internals

InChI (mnx)	InChI=1/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
SMILES (mnx)	[CH2:1]([CH2:2][O:17][CH2:5][P:18]([OH:14])([OH:15])=[O:16])[N:13]1[CH:4]=[N:12][C:6]2=[C:7]([NH2:9])[N:10]=[CH:3][N:11]=[C:8]21

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:2469 chebi:2469 SUPKOOSCJHTBAH-UHFFFAOYSA-N	adefovir 9-(2-(Phosphonomethoxy)ethyl)adenine 9-(2-Phosphonylmethoxyethyl)adenine Adefovir DRG-0156 GS 0393 GS 393 GS-0393 HSDB 8079 N-(2-Phosphonylmethoxyethyl)adenine PMEA {[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}phosphonic acid
kegg.drug:D02768 keggD:D02768 SUPKOOSCJHTBAH-UHFFFAOYSA-N	Adefovir (USAN/INN)
sabiork.compound:13349 sabiorkM:13349 kegg.compound:C11277 keggC:C11277 SUPKOOSCJHTBAH-UHFFFAOYSA-N	Adefovir 9-(2-Phosphonylmethoxyethyl)adenine PMEA
seed.compound:cpd08138 seedM:cpd08138 SUPKOOSCJHTBAH-UHFFFAOYSA-M	PMEA 9-(2-Phosphonylmethoxyethyl)adenine Adefovir
CHEBI:134512 chebi:134512 SUPKOOSCJHTBAH-UHFFFAOYSA-M	adefovir adefovir(1-) hydrogen {[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}phosphonate
chebi:40188 keggC:M_C11277 keggD:M_D02768 seedM:M_cpd08138	secondary/obsolete/fantasy identifier