1.0 2016-09-30 23:03:41 UTC 2020-06-04 20:44:49 UTC BMDB0003331 BMDB03331 1-Methyladenosine 1-Methyladenosine, also known as M1A, 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. 1-Methyladenosine is possibly soluble (in water) and a strong basic compound (based on its pKa). m1a N(1)-Methyladenosine N1-Methyladenosine C11H15N5O4 281.2679 281.112403993 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolane-3,4-diol 1-methyladenosine 15763-06-1 CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 GFYLSDSUCHVORB-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 Azacyclic compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams N-substituted imidazoles Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Pentoses Primary alcohols Purines and purine derivatives Pyrimidines and pyrimidine derivatives Secondary alcohols Tetrahydrofurans Alcohol Aromatic heteropolycyclic compound Azacycle Azole Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monosaccharide N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose monosaccharide Primary alcohol Purine Purine nucleoside Pyrimidine Secondary alcohol Tetrahydrofuran Aromatic heteropolycyclic compounds methyladenosine Solid logp -1.83 ALOGPS logs -1.58 ALOGPS logp -2.1 ChemAxon pka_strongest_acidic 12.45 ChemAxon pka_strongest_basic 2.98 ChemAxon iupac (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolane-3,4-diol ChemAxon average_mass 281.2679 ChemAxon mono_mass 281.112403993 ChemAxon smiles CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N ChemAxon formula C11H15N5O4 ChemAxon inchi InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 ChemAxon inchikey GFYLSDSUCHVORB-IOSLPCCCSA-N ChemAxon polar_surface_area 127.19 ChemAxon refractivity 79.1 ChemAxon polarizability 27.56 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge 0 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::NmrTwoD 1884 Specdb::CMs 837 Specdb::CMs 26098 Specdb::CMs 30415 Specdb::CMs 32245 Specdb::CMs 32246 Specdb::CMs 38570 Specdb::CMs 166720 Specdb::NmrOneD 1950 Specdb::NmrOneD 149480 Specdb::NmrOneD 149481 Specdb::NmrOneD 149482 Specdb::NmrOneD 149483 Specdb::NmrOneD 149484 Specdb::NmrOneD 149485 Specdb::NmrOneD 149486 Specdb::NmrOneD 149487 Specdb::NmrOneD 149488 Specdb::NmrOneD 149489 Specdb::NmrOneD 149490 Specdb::NmrOneD 149491 Specdb::NmrOneD 149492 Specdb::NmrOneD 149493 Specdb::NmrOneD 149494 Specdb::NmrOneD 149495 Specdb::NmrOneD 149496 Specdb::NmrOneD 149497 Specdb::NmrOneD 149498 Specdb::NmrOneD 149499 Specdb::MsMs 2245 Specdb::MsMs 2246 Specdb::MsMs 2247 Specdb::MsMs 5896 Specdb::MsMs 5897 Specdb::MsMs 5898 Specdb::MsMs 5899 Specdb::MsMs 5900 Specdb::MsMs 5901 Specdb::MsMs 5902 Specdb::MsMs 323824 Specdb::MsMs 323825 Specdb::MsMs 323826 Specdb::MsMs 372079 Specdb::MsMs 372080 Specdb::MsMs 372081 Specdb::MsMs 439537 Specdb::MsMs 439538 Specdb::MsMs 439539 Specdb::MsMs 439540 Specdb::MsMs 439541 Specdb::MsMs 439542 Specdb::MsMs 446530 Specdb::MsMs 446531 Specdb::MsMs 446532 Milk 0.7 uM Raw milk Raezke KP, Schlimme E: [Ribonucleosides in milk: characterization and determination of the concentration profile of these minor components throughout a lactation period]. Z Naturforsch C. 1990 Jun;45(6):655-62. 2400468 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Prostate Tissue Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB021791 C02494 17216227 C00052103 27476 16020 1-METHYLADENOSINE N6-Methyladenosine 6888 Raezke KP, Schlimme E: [Ribonucleosides in milk: characterization and determination of the concentration profile of these minor components throughout a lactation period]. Z Naturforsch C. 1990 Jun;45(6):655-62. 2400468