2.02012-05-31 14:26:48 -06002015-06-03 17:19:17 -0600ECMDB20088M2MDB0009364-Glutathionyl cyclophosphamide4-glutathionyl cyclophosphamide belongs to the class of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. (inferred from compound structure)2-amino-5-3-2-Bis(2-chloroethyl)amino-2-oxo-1,3,2$l^{5}-oxazaphosphinan-4-ylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-ylamino-5-oxopentanoate2-amino-5-3-2-bis(2-chloroethyl)amino-2-oxo-1,3,2$l^{5}-oxazaphosphinan-4-ylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-ylamino-5-oxopentanoic acid2-amino-5-3-2-Bis(2-chloroethyl)amino-2-oxo-1,3,2$l^{5}-oxazaphosphinan-4-ylsulphanyl-1-(carboxymethylamino)-1-oxopropan-2-ylamino-5-oxopentanoate2-amino-5-3-2-Bis(2-chloroethyl)amino-2-oxo-1,3,2$l^{5}-oxazaphosphinan-4-ylsulphanyl-1-(carboxymethylamino)-1-oxopropan-2-ylamino-5-oxopentanoic acidg-Glutamyl-S-{2-bis(2-chloroethyl)amino-2-oxido-1,3,2-oxazaphosphinan-4-yl}cysteinylglycineGamma-Glutamyl-S-{2-bis(2-chloroethyl)amino-2-oxido-1,3,2-oxazaphosphinan-4-yl}cysteinylglycineγ-Glutamyl-S-{2-bis(2-chloroethyl)amino-2-oxido-1,3,2-oxazaphosphinan-4-yl}cysteinylglycineC17H30Cl2N5O8PS566.394565.0929755772-amino-4-{[2-({2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ⁵-oxazaphosphinan-4-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acidC17H30cl2N5O8PSNC(CCC(O)=NC(CSC1CCOP(=O)(N1)N(CCCl)CCCl)C(O)=NCC(O)=O)C(O)=OInChI=1S/C17H30Cl2N5O8PS/c18-4-6-24(7-5-19)33(31)23-14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)22-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,25)(H,23,31)(H,26,27)(H,29,30)CXEDBYAXQXFDHD-UHFFFAOYSA-NCytoplasmPeriplasmlogp-1.70logs-3.49solubility1.85e-01 g/llogp-2.8pka_strongest_acidic1.9pka_strongest_basic9.54iupac2-amino-4-{[2-({2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ⁵-oxazaphosphinan-4-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acidaverage_mass566.394mono_mass565.092975577smilesNC(CCC(O)=NC(CSC1CCOP(=O)(N1)N(CCCl)CCCl)C(O)=NCC(O)=O)C(O)=OformulaC17H30Cl2N5O8PSinchiInChI=1S/C17H30Cl2N5O8PS/c18-4-6-24(7-5-19)33(31)23-14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)22-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,25)(H,23,31)(H,26,27)(H,29,30)inchikeyCXEDBYAXQXFDHD-UHFFFAOYSA-Npolar_surface_area207.37refractivity125.88polarizability52.99rotatable_bond_count16acceptor_count11donor_count6physiological_charge-2formal_charge0Specdb::CMs35534Specdb::CMs48171Specdb::CMs282131Specdb::CMs360302Specdb::CMs360303Specdb::CMs360304Specdb::CMs360305Specdb::CMs360306Specdb::CMs360307Specdb::CMs360308Specdb::CMs360309Specdb::CMs360310Specdb::CMs360311Specdb::CMs360312Specdb::CMs360313Specdb::CMs360314Specdb::CMs360315Specdb::CMs360316Specdb::CMs360317Specdb::CMs360318Specdb::CMs360319Specdb::CMs360320Specdb::CMs360321Specdb::CMs360322Specdb::CMs360323Specdb::NmrOneD57832Specdb::NmrOneD57833Specdb::NmrOneD57834Specdb::NmrOneD57835Specdb::NmrOneD57836Specdb::NmrOneD57837Specdb::NmrOneD57838Specdb::NmrOneD57839Specdb::NmrOneD57840Specdb::NmrOneD57841Specdb::NmrOneD57842Specdb::NmrOneD57843Specdb::NmrOneD57844Specdb::NmrOneD57845Specdb::NmrOneD57846Specdb::NmrOneD57847Specdb::NmrOneD57848Specdb::NmrOneD57849Specdb::NmrOneD57850Specdb::NmrOneD57851Specdb::MsMs24821Specdb::MsMs24822Specdb::MsMs24823Specdb::MsMs31379Specdb::MsMs31380Specdb::MsMs31381Specdb::MsMs3225247Specdb::MsMs3225248Specdb::MsMs3225249Specdb::MsMs3225250Specdb::MsMs3225251Specdb::MsMs3225252443288391534C11583Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114.22080510Glutathione S-transferaseP0A9D2GST_ECOLIgsthttp://ecmdb.ca/proteins/P0A9D2.xmlGSH-dependent disulfide bond oxidoreductaseP77526yfcGhttp://ecmdb.ca/proteins/P77526.xmlAldophosphamide + Glutathione <> 4-Glutathionyl cyclophosphamide + WaterR08280