1.0 2016-09-30 22:45:24 UTC 2020-04-22 15:08:01 UTC BMDB0001399 BMDB01399 4,6-Dideoxy-4-oxo-dTDP-D-glucose dTDP-4-Dehydro-6-deoxy-D-glucose dTDP-4-Dehydro-6-deoxy-L-mannose dTDP-4-Dehydro-L-rhamnose dTDP-4-oxo-6-Deoxy-D-glucose dTDP-4-oxo-6-Deoxy-L-mannose dTDP-4-oxo-L-Rhamnose TDP-4-Keto-6-deoxy-D-glucose TDP-4-oxo-6-Deoxy-D-glucose dTDP-6-Deoxy-4-ketoglucose dTDP-KDG dTDP-6-Deoxy-D-xylo-4-hexulose Thymidine diphosphate-6-deoxy-xylo-4-hexulose, alpha-isomer Thymidine diphosphate-6-deoxy-xylo-4-hexulose dTDP-DXH Thymidine diphosphate-6-deoxy-D-xylo-4-hexulose C16H24N2O15P2 546.3137 546.065191132 {[(3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy}({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphinic acid [(3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy({hydroxy[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphoryl}oxy)phosphinic acid C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@@H](O)C1=O InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15?/m1/s1 PSXWNITXWWECNY-SRPWTXKTSA-N belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Pyrimidine nucleotide sugars Azacyclic compounds Cyclic ketones Heteroaromatic compounds Hydrocarbon derivatives Hydropyrimidines Lactams Monoalkyl phosphates Organic oxides Organic pyrophosphates Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Pentose phosphates Pyrimidine 2'-deoxyribonucleoside diphosphates Pyrimidones Secondary alcohols Tetrahydrofurans Ureas Vinylogous amides Alcohol Alkyl phosphate Aromatic heteromonocyclic compound Azacycle Carbonyl group Cyclic ketone Heteroaromatic compound Hydrocarbon derivative Hydropyrimidine Ketone Lactam Monoalkyl phosphate Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Pentose phosphate Phosphoric acid ester Pyrimidine Pyrimidine 2'-deoxyribonucleoside diphosphate Pyrimidine nucleotide sugar Pyrimidone Secondary alcohol Tetrahydrofuran Urea Vinylogous amide Aromatic heteromonocyclic compounds TDP-sugar Solid logp -0.93 ALOGPS logs -1.68 ALOGPS logp -2 ChemAxon pka_strongest_acidic 1.73 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac {[(3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy}({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphinic acid ChemAxon average_mass 546.3137 ChemAxon mono_mass 546.065191132 ChemAxon smiles C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@@H](O)C1=O ChemAxon formula C16H24N2O15P2 ChemAxon inchi InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15?/m1/s1 ChemAxon inchikey PSXWNITXWWECNY-SRPWTXKTSA-N ChemAxon polar_surface_area 247.92 ChemAxon refractivity 106.99 ChemAxon polarizability 45.19 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 12 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 13388 Specdb::CMs 38056 Specdb::NmrOneD 295615 Specdb::NmrOneD 295616 Specdb::NmrOneD 295617 Specdb::NmrOneD 295618 Specdb::NmrOneD 295619 Specdb::NmrOneD 295620 Specdb::NmrOneD 295621 Specdb::NmrOneD 295622 Specdb::NmrOneD 295623 Specdb::NmrOneD 295624 Specdb::NmrOneD 295625 Specdb::NmrOneD 295626 Specdb::NmrOneD 295627 Specdb::NmrOneD 295628 Specdb::NmrOneD 295629 Specdb::NmrOneD 295630 Specdb::NmrOneD 295631 Specdb::NmrOneD 295632 Specdb::NmrOneD 295633 Specdb::NmrOneD 295634 Specdb::MsMs 27578 Specdb::MsMs 27579 Specdb::MsMs 27580 Specdb::MsMs 34136 Specdb::MsMs 34137 Specdb::MsMs 34138 391705 FDB022601 443496 C11907 16620 35701 6218