1.0 2016-09-30 22:47:45 UTC 2020-04-22 15:08:44 UTC BMDB0001566 BMDB01566 3-Methylguanine N(3)-Methylguanine 2-Amino-3,7-dihydro-3-methyl-6H-purin-6-one 3-Methyl-guanine 7-dihydro-3-Methyl-2-amino-3-6H-purin-6-one 7-dihydro-3-Methyl-2-amino-3-6H-purin-6-one (9ci) N3-Methylguanine 3-Methylguanine C6H7N5O 165.1527 165.065059871 2-amino-3-methyl-6,7-dihydro-3H-purin-6-one N(3)-methylguanine 2958-98-7 CN1C2=C(NC=N2)C(=O)N=C1N InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12) XHBSBNYEHDQRCP-UHFFFAOYSA-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 Hydroxypyrimidines Imidazoles Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Aromatic heteropolycyclic compound Azacycle Azole Heteroaromatic compound Hydrocarbon derivative Hydroxypyrimidine Imidazole Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Purine Pyrimidine Aromatic heteropolycyclic compounds 3-methylguanine a small molecule Solid logp -0.90 ALOGPS logs -1.37 ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 9.01 ChemAxon pka_strongest_basic 1.45 ChemAxon iupac 2-amino-3-methyl-6,7-dihydro-3H-purin-6-one ChemAxon average_mass 165.1527 ChemAxon mono_mass 165.065059871 ChemAxon smiles CN1C2=C(NC=N2)C(=O)N=C1N ChemAxon formula C6H7N5O ChemAxon inchi InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12) ChemAxon inchikey XHBSBNYEHDQRCP-UHFFFAOYSA-N ChemAxon polar_surface_area 87.37 ChemAxon refractivity 43.14 ChemAxon polarizability 15.33 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 9807 Specdb::CMs 135620 Specdb::CMs 143354 Specdb::NmrOneD 102498 Specdb::NmrOneD 102499 Specdb::NmrOneD 102500 Specdb::NmrOneD 102501 Specdb::NmrOneD 102502 Specdb::NmrOneD 102503 Specdb::NmrOneD 102504 Specdb::NmrOneD 102505 Specdb::NmrOneD 102506 Specdb::NmrOneD 102507 Specdb::NmrOneD 102508 Specdb::NmrOneD 102509 Specdb::NmrOneD 102510 Specdb::NmrOneD 102511 Specdb::NmrOneD 102512 Specdb::NmrOneD 102513 Specdb::NmrOneD 102514 Specdb::NmrOneD 102515 Specdb::NmrOneD 102516 Specdb::NmrOneD 102517 Specdb::MsMs 287674 Specdb::MsMs 287675 Specdb::MsMs 287676 Specdb::MsMs 326569 Specdb::MsMs 326570 Specdb::MsMs 326571 Specdb::MsMs 438114 Specdb::MsMs 438115 Specdb::MsMs 438116 Specdb::MsMs 438117 Specdb::MsMs 438118 Specdb::MsMs 446515 Specdb::MsMs 446516 Specdb::MsMs 446517 Specdb::MsMs 446518 Specdb::MsMs 446519 Specdb::MsMs 2387720 Specdb::MsMs 2387721 Specdb::MsMs 2387722 Specdb::MsMs 2578674 Specdb::MsMs 2578675 Specdb::MsMs 2578676 Specdb::MsIr 1341 Specdb::MsIr 1342 Specdb::MsIr 1343 C02230 FDB022693 68771 76292 27564 Methylguanine Itaya, Taisuke; Shioyama, Chieko; Kagatani, Seiya. Improved synthesis of 3-methylguanine. Chemical & Pharmaceutical Bulletin (1982), 30(9), 3392-4.