1.0 2016-09-30 22:49:11 UTC 2020-04-22 15:09:10 UTC BMDB0001961 BMDB01961 1,7-Dimethylguanosine 1,7-Dimethylguanosine C12H17N5O5 311.2939 311.122968679 2-amino-9-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-oxidooxolan-2-yl]-1,7-dimethyl-6-oxo-6,7-dihydro-1H-9λ⁵-purin-9-ylium 2-amino-9-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-oxidooxolan-2-yl]-1,7-dimethyl-6-oxo-9λ⁵-purin-9-ylium 69453-64-1 CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])C2=C1C(=O)N(C)C(N)=N2 InChI=1S/C12H17N5O5/c1-15-4-17(11-8(20)7(19)5(3-18)22-11)9-6(15)10(21)16(2)12(13)14-9/h4-5,7-8,11,18-19H,3H2,1-2H3,(H2,13,14)/t5-,7-,8-,11-/m1/s1 AISVAXNALHBFPC-IOSLPCCCSA-N belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine nucleosides 6-oxopurines Alkoxides Aminopyrimidines and derivatives Azacyclic compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Hypoxanthines Lactams Monosaccharides N-substituted imidazoles Organic oxides Organic zwitterions Organopnictogen compounds Oxacyclic compounds Primary alcohols Primary amines Pyrimidones Secondary alcohols Tetrahydrofurans Vinylogous amides 6-oxopurine Alcohol Alkoxide Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hypoxanthine Imidazole Imidazopyrimidine Lactam Monosaccharide N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organic zwitterion Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Primary alcohol Primary amine Purine Purine nucleoside Pyrimidine Pyrimidone Secondary alcohol Tetrahydrofuran Vinylogous amide Aromatic heteropolycyclic compounds Solid logp -1.78 ALOGPS logs -1.77 ALOGPS logp -6.5 ChemAxon pka_strongest_acidic 11.72 ChemAxon pka_strongest_basic 1.25 ChemAxon iupac 2-amino-9-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-oxidooxolan-2-yl]-1,7-dimethyl-6-oxo-6,7-dihydro-1H-9λ⁵-purin-9-ylium ChemAxon average_mass 311.2939 ChemAxon mono_mass 311.122968679 ChemAxon smiles CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])C2=C1C(=O)N(C)C(N)=N2 ChemAxon formula C12H17N5O5 ChemAxon inchi InChI=1S/C12H17N5O5/c1-15-4-17(11-8(20)7(19)5(3-18)22-11)9-6(15)10(21)16(2)12(13)14-9/h4-5,7-8,11,18-19H,3H2,1-2H3,(H2,13,14)/t5-,7-,8-,11-/m1/s1 ChemAxon inchikey AISVAXNALHBFPC-IOSLPCCCSA-N ChemAxon polar_surface_area 140.25 ChemAxon refractivity 85.26 ChemAxon polarizability 30.55 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 22850 Specdb::CMs 38201 Specdb::CMs 147462 Specdb::MsMs 316720 Specdb::MsMs 316721 Specdb::MsMs 316722 Specdb::MsMs 363052 Specdb::MsMs 363053 Specdb::MsMs 363054 Specdb::MsMs 2293806 Specdb::MsMs 2293807 Specdb::MsMs 2293808 Specdb::MsMs 2640985 Specdb::MsMs 2640986 Specdb::MsMs 2640987 Specdb::NmrOneD 9962 Specdb::NmrOneD 9963 Specdb::NmrOneD 9964 Specdb::NmrOneD 9965 Specdb::NmrOneD 9966 Specdb::NmrOneD 9967 Specdb::NmrOneD 9968 Specdb::NmrOneD 9969 Specdb::NmrOneD 9970 Specdb::NmrOneD 9971 Specdb::NmrOneD 9972 Specdb::NmrOneD 9973 Specdb::NmrOneD 9974 Specdb::NmrOneD 9975 Specdb::NmrOneD 9976 Specdb::NmrOneD 9977 Specdb::NmrOneD 9978 Specdb::NmrOneD 9979 Specdb::NmrOneD 9980 Specdb::NmrOneD 9981 FDB022767 140757 160130 165836