1.0 2016-09-30 22:47:59 UTC 2020-04-22 15:08:48 UTC BMDB0001786 BMDB01786 Ethenodeoxyadenosine 1,N(6)-Deoxyethenoadenosine 1,N(6)-Ethenodeoxyadenosine 1,N2-Etheno-2'-deoxyguanosine 1,N6-Etheno-2'-deoxyadenosine 2'-Deoxy-2-deuteroethenoadenosine 1,N6-etheno-DA 1,N6-Ethenodeoxyadenosine N1,N6-etheno-2'-Deoxyadenosine C12H13N5O3 275.2633 275.101839307 (2R,3S,5R)-2-(hydroxymethyl)-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-3-ol ethenodeoxyadenosine 68498-25-9 OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN1C=CN=C21 InChI=1S/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2/t7-,8+,9+/m0/s1 XQQIMTUYVDUWKJ-DJLDLDEBSA-N belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Purines and purine derivatives Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives N-substituted imidazoles Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Primary alcohols Pyrimidines and pyrimidine derivatives Secondary alcohols Tetrahydrofurans Alcohol Aromatic heteropolycyclic compound Azacycle Azole Heteroaromatic compound Hydrocarbon derivative Imidazole N-substituted imidazole Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Primary alcohol Purine Pyrimidine Secondary alcohol Tetrahydrofuran Aromatic heteropolycyclic compounds Solid logp -1.07 ALOGPS logs -1.66 ALOGPS logp -1.4 ChemAxon pka_strongest_acidic 13.89 ChemAxon pka_strongest_basic 4.96 ChemAxon iupac (2R,3S,5R)-2-(hydroxymethyl)-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-3-ol ChemAxon average_mass 275.2633 ChemAxon mono_mass 275.101839307 ChemAxon smiles OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN1C=CN=C21 ChemAxon formula C12H13N5O3 ChemAxon inchi InChI=1S/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2/t7-,8+,9+/m0/s1 ChemAxon inchikey XQQIMTUYVDUWKJ-DJLDLDEBSA-N ChemAxon polar_surface_area 97.7 ChemAxon refractivity 68.08 ChemAxon polarizability 27.1 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 1745 Specdb::NmrOneD 148300 Specdb::NmrOneD 148301 Specdb::NmrOneD 148302 Specdb::NmrOneD 148303 Specdb::NmrOneD 148304 Specdb::NmrOneD 148305 Specdb::NmrOneD 148306 Specdb::NmrOneD 148307 Specdb::NmrOneD 148308 Specdb::NmrOneD 148309 Specdb::NmrOneD 148310 Specdb::NmrOneD 148311 Specdb::NmrOneD 148312 Specdb::NmrOneD 148313 Specdb::NmrOneD 148314 Specdb::NmrOneD 148315 Specdb::NmrOneD 148316 Specdb::NmrOneD 148317 Specdb::NmrOneD 148318 Specdb::NmrOneD 148319 Specdb::NmrTwoD 1685 Specdb::CMs 10308 Specdb::CMs 38139 Specdb::CMs 169908 Specdb::MsMs 1681 Specdb::MsMs 1682 Specdb::MsMs 1683 Specdb::MsMs 288721 Specdb::MsMs 288722 Specdb::MsMs 288723 Specdb::MsMs 327931 Specdb::MsMs 327932 Specdb::MsMs 327933 Specdb::MsMs 2368923 Specdb::MsMs 2368924 Specdb::MsMs 2368925 Specdb::MsMs 2566781 Specdb::MsMs 2566782 Specdb::MsMs 2566783 FDB022701 9120894 10945668 6339 Schmid K; Nair J; Winde G; Velic I; Bartsch H Increased levels of promutagenic etheno-DNA adducts in colonic polyps of FAP patients. International journal of cancer. Journal international du cancer (2000), 87(1), 1-4.