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CL9

Summary
Name:2-chloro-2'-deoxyadenosine
Formula:C10 H12 Cl N5 O3
Formal charge:0
Formula weight:285.687 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-chloro-2'-deoxyadenosine
OpenEye OEToolkits1.5.0(2R,3S,5R)-5-(6-amino-2-chloro-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc1nc(c2ncn(c2n1)C3OC(C(O)C3)CO)N
SMILES_CANONICALCACTVS3.341Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3
SMILESCACTVS3.341Nc1nc(Cl)nc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3
SMILES_CANONICALOpenEye OEToolkits1.5.0c1nc2c(nc(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)Cl)N
SMILESOpenEye OEToolkits1.5.0c1nc2c(nc(nc2n1C3CC(C(O3)CO)O)Cl)N
InChIInChI1.03InChI=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
InChIKeyInChI1.03PTOAARAWEBMLNO-KVQBGUIXSA-N

218853

PDB entries from 2024-04-24

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