1.0 2016-10-03 18:21:39 UTC 2020-04-22 15:45:34 UTC BMDB0011610 BMDB11610 5-Taurinomethyl-2-thiouridine 2-[[(1,2,3,4-tetrahydro-4-oxo-1-b-D-Ribofuranosyl-2-thioxo-5-pyrimidinyl)methyl]amino]-ethanesulfonic acid 2-[[(1,2,3,4-tetrahydro-4-oxo-1-beta-delta-Ribofuranosyl-2-thioxo-5-pyrimidinyl)methyl]amino]-ethanesulfonic acid Taum(5)S(2)u 2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-2-sulfanylidene-1,2-dihydropyrimidin-5-yl}methyl)amino]ethane-1-sulfonate 2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-2-sulphanylidene-1,2-dihydropyrimidin-5-yl}methyl)amino]ethane-1-sulphonate 2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-2-sulphanylidene-1,2-dihydropyrimidin-5-yl}methyl)amino]ethane-1-sulphonic acid 5-Taurinomethyl-2-thiouridine C12H19N3O8S2 397.425 397.061355979 2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl}methyl)amino]ethane-1-sulfonic acid 2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidene-3H-pyrimidin-5-yl}methyl)amino]ethanesulfonic acid 497258-54-5 OC[C@H]1O[C@H](C(O)C1O)N1C=C(CNCCS(O)(=O)=O)C(=O)NC1=S InChI=1S/C12H19N3O8S2/c16-5-7-8(17)9(18)11(23-7)15-4-6(10(19)14-12(15)24)3-13-1-2-25(20,21)22/h4,7-9,11,13,16-18H,1-3,5H2,(H,14,19,24)(H,20,21,22)/t7-,8?,9?,11-/m1/s1 XMIFBEZRFMTGRL-NHSUTOTLSA-N belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety. Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine nucleosides 2-Thiopyrimidines Alkanesulfonic acids Aralkylamines Azacyclic compounds Dialkylamines Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Hydropyrimidines Lactams Organic oxides Organopnictogen compounds Organosulfonic acids Oxacyclic compounds Pentoses Primary alcohols Pyrimidinethiones Pyrimidones Secondary alcohols Sulfonyls Tetrahydrofurans Thioureas Vinylogous amides 2-thiopyrimidine Alcohol Alkanesulfonic acid Amine Aralkylamine Aromatic heteromonocyclic compound Azacycle Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydropyrimidine Lactam Monosaccharide N-glycosyl compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Oxacycle Pentose monosaccharide Primary alcohol Pyrimidine Pyrimidine nucleoside Pyrimidinethione Pyrimidone Secondary alcohol Secondary aliphatic amine Secondary amine Sulfonyl Tetrahydrofuran Thiopyrimidine Thiourea Vinylogous amide Aromatic heteromonocyclic compounds Solid logp -1.92 ALOGPS logs -1.92 ALOGPS logp -4.3 ChemAxon pka_strongest_acidic -1.5 ChemAxon pka_strongest_basic 8.53 ChemAxon iupac 2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl}methyl)amino]ethane-1-sulfonic acid ChemAxon average_mass 397.425 ChemAxon mono_mass 397.061355979 ChemAxon smiles OC[C@H]1O[C@H](C(O)C1O)N1C=C(CNCCS(O)(=O)=O)C(=O)NC1=S ChemAxon formula C12H19N3O8S2 ChemAxon inchi InChI=1S/C12H19N3O8S2/c16-5-7-8(17)9(18)11(23-7)15-4-6(10(19)14-12(15)24)3-13-1-2-25(20,21)22/h4,7-9,11,13,16-18H,1-3,5H2,(H,14,19,24)(H,20,21,22)/t7-,8?,9?,11-/m1/s1 ChemAxon inchikey XMIFBEZRFMTGRL-NHSUTOTLSA-N ChemAxon polar_surface_area 168.66 ChemAxon refractivity 87.81 ChemAxon polarizability 36.03 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 6 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 19868 Specdb::CMs 39718 Specdb::CMs 172671 Specdb::NmrOneD 93432 Specdb::NmrOneD 93433 Specdb::NmrOneD 93434 Specdb::NmrOneD 93435 Specdb::NmrOneD 93436 Specdb::NmrOneD 93437 Specdb::NmrOneD 93438 Specdb::NmrOneD 93439 Specdb::NmrOneD 93440 Specdb::NmrOneD 93441 Specdb::NmrOneD 93442 Specdb::NmrOneD 93443 Specdb::NmrOneD 93444 Specdb::NmrOneD 93445 Specdb::NmrOneD 93446 Specdb::NmrOneD 93447 Specdb::NmrOneD 93448 Specdb::NmrOneD 93449 Specdb::NmrOneD 93450 Specdb::NmrOneD 93451 Specdb::MsMs 310249 Specdb::MsMs 310250 Specdb::MsMs 310251 Specdb::MsMs 354895 Specdb::MsMs 354896 Specdb::MsMs 354897 Specdb::MsMs 3042907 Specdb::MsMs 3042908 Specdb::MsMs 3042909 Specdb::MsMs 3097708 Specdb::MsMs 3097709 Specdb::MsMs 3097710 FDB028317 35032076 53481004