2.0 2012-11-06 04:55:27 -0700 2015-06-03 17:27:28 -0600 ECMDB23728 M2MDB004118 Deoxyuridine-5'-diphosphate Deoxyuridine-5'-diphosphate (also known as 2'-Deoxyuridine 5'-diphosphate or dUDP) is a metabolite involved in pyrimidine metabolism. In the pyrimidine metabolism pathway, dUDP is converted to dUTP by the ATP:dUDP phosphotransferase (EC 2.7.4.6) in E. coli. Deoxyuridine-5'-diphosphoric acid [(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate [(2S,3R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphoric acid C9H14N2O11P2 388.1618 388.007282324 [({[(2S,3R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid deoxyuridine-5'-diphosphate O[C@@H]1C[C@@H](O[C@H]1CO[P@](O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8-/m1/s1 QHWZTVCCBMIIKE-GKROBHDKSA-N logp -0.99 ALOGPS logs -1.68 ALOGPS solubility 8.03e+00 g/l ALOGPS logp -2.1 ChemAxon pka_strongest_acidic 1.77 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac [({[(2S,3R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid ChemAxon average_mass 388.1618 ChemAxon mono_mass 388.007282324 ChemAxon smiles O[C@@H]1C[C@@H](O[C@H]1CO[P@](O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O ChemAxon formula C9H14N2O11P2 ChemAxon inchi InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8-/m1/s1 ChemAxon inchikey QHWZTVCCBMIIKE-GKROBHDKSA-N ChemAxon polar_surface_area 192.16 ChemAxon refractivity 72.8 ChemAxon polarizability 30.23 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1084103 Specdb::EiMs 2663 Specdb::NmrOneD 251708 Specdb::NmrOneD 251709 Specdb::NmrOneD 251710 Specdb::NmrOneD 251711 Specdb::NmrOneD 251712 Specdb::NmrOneD 251713 Specdb::NmrOneD 251714 Specdb::NmrOneD 251715 Specdb::NmrOneD 251716 Specdb::NmrOneD 251717 Specdb::NmrOneD 251718 Specdb::NmrOneD 251719 Specdb::NmrOneD 251720 Specdb::NmrOneD 251721 Specdb::NmrOneD 251722 Specdb::NmrOneD 251723 Specdb::NmrOneD 251724 Specdb::NmrOneD 251725 Specdb::NmrOneD 251726 Specdb::NmrOneD 251727 Specdb::MsMs 23600 Specdb::MsMs 23601 Specdb::MsMs 23602 Specdb::MsMs 24242 Specdb::MsMs 24243 Specdb::MsMs 24244 Specdb::MsMs 30398 Specdb::MsMs 30399 Specdb::MsMs 30400 145729