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

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cladribine

	Properties	Image
MNX_ID	MNXM11127
reference	chebi:567361
formula	C₁₀H₁₂ClN₅O₃
global charge	0
mol weight	285.691
InChIKey	PTOAARAWEBMLNO-KVQBGUIXSA-N
InChI	InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1
SMILES	NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC(Cl)=N1

MNX internals

InChI (mnx)	InChI=1/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1
SMILES (mnx)	[CH2:1]1[C@H:4]([OH:18])[C@@H:5]([CH2:2][OH:17])[O:19][C@H:6]1[N:16]1[CH:3]=[N:13][C:7]2=[C:9]1[N:15]=[C:10]([Cl:11])[N:14]=[C:8]2[NH2:12]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:567361 chebi:567361 PTOAARAWEBMLNO-KVQBGUIXSA-N	cladribine (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol 2-CdA 2-chloro-2'-deoxy-beta-adenosine 2-chloro-2'-deoxyadenosine 2-chloro-6-amino-9-(2-deoxy-beta-D-erythro-pentofuranosyl)purine 2-chloro-deoxyadenosine 2-chlorodeoxyadenosine 2ClAdo Cladribine CldAdo cladribina cladribinum
sabiork.compound:28747 sabiorkM:28747 PTOAARAWEBMLNO-KVQBGUIXSA-N	2-Chloro-2'-deoxyadenosine
metacyc.compound:CPD-15141 metacycM:CPD-15141 seed.compound:cpd35086 seedM:cpd35086 PTOAARAWEBMLNO-KVQBGUIXSA-N	2-chloro-2'-deoxyadenosine cladaribine cladribine
kegg.drug:D01370 keggD:D01370 PTOAARAWEBMLNO-KVQBGUIXSA-N	Cladribine (JAN/USP/INN) Leustatin (TN) Mavenclad (TN)
hmdb:HMDB0014387 PTOAARAWEBMLNO-KVQBGUIXSA-N	Cladribine (2R,3S,5R)-5-(6-Amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol (2R,3S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol 2'-Deoxy-2-chloroadenosine 2-CdA 2-Chloro-2'-deoxy-b-adenosine 2-Chloro-2'-deoxy-beta-adenosine 2-Chloro-2'-deoxyadenosine 2-Chloro-6-amino-9-(2-deoxy-b-D-erythro-pentofuranosyl)purine 2-Chloro-6-amino-9-(2-deoxy-beta-D-erythro-pentofuranosyl)purine 2-Chloro-deoxyadenosine 2-Chlorodeoxyadenosine 2ClAdo Chlorodeoxyadenosine Cladribina Cladribinum CldAdo Leustatin Mavenclad cladribine
hmdb:HMDB14387 chebi:31407 chebi:568373 keggD:M_D01370 seedM:M_cpd35086	secondary/obsolete/fantasy identifier