2.0 2015-09-08 17:48:57 -0600 2015-09-08 17:48:57 -0600 ECMDB24072 M2MDB006189 N5-Formyl-THF C20H23N7O7 473.4393 473.165896125 2-[(4-{[(2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid 2-[(4-{[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid NC1=NC2=C(N(C=O)C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)CN2)C(=O)N1 InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32) VVIAGPKUTFNRDU-UHFFFAOYSA-N logp -1.56 ALOGPS logs -3.43 ALOGPS solubility 1.76e-01 g/l ALOGPS logp -2.3 ChemAxon pka_strongest_acidic 3.47 ChemAxon pka_strongest_basic 2.81 ChemAxon iupac 2-[(4-{[(2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid ChemAxon average_mass 473.4393 ChemAxon mono_mass 473.165896125 ChemAxon smiles NC1=NC2=C(N(C=O)C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)CN2)C(=O)N1 ChemAxon formula C20H23N7O7 ChemAxon inchi InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32) ChemAxon inchikey VVIAGPKUTFNRDU-UHFFFAOYSA-N ChemAxon polar_surface_area 215.55 ChemAxon refractivity 126.66 ChemAxon polarizability 46.54 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25520 Specdb::CMs 38127 Specdb::CMs 117810 Specdb::CMs 127258 Specdb::CMs 128849 Specdb::CMs 829601 Specdb::CMs 829602 Specdb::CMs 829603 Specdb::CMs 829604 Specdb::CMs 829605 Specdb::CMs 829606 Specdb::CMs 829607 Specdb::CMs 829608 Specdb::CMs 829609 Specdb::CMs 829610 Specdb::CMs 829611 Specdb::CMs 829612 Specdb::CMs 829613 Specdb::CMs 829614 Specdb::CMs 829615 Specdb::CMs 829616 Specdb::CMs 829617 Specdb::CMs 829618 Specdb::CMs 829619 Specdb::CMs 829620 Specdb::NmrOneD 201667 Specdb::NmrOneD 201668 Specdb::NmrOneD 201669 Specdb::NmrOneD 201670 Specdb::NmrOneD 201671 Specdb::NmrOneD 201672 Specdb::NmrOneD 201673 Specdb::NmrOneD 201674 Specdb::NmrOneD 201675 Specdb::NmrOneD 201676 Specdb::NmrOneD 201677 Specdb::NmrOneD 201678 Specdb::NmrOneD 201679 Specdb::NmrOneD 201680 Specdb::NmrOneD 201681 Specdb::NmrOneD 201682 Specdb::NmrOneD 201683 Specdb::NmrOneD 201684 Specdb::NmrOneD 201685 Specdb::NmrOneD 201686 Specdb::MsMs 26219 Specdb::MsMs 26220 Specdb::MsMs 26221 Specdb::MsMs 32777 Specdb::MsMs 32778 Specdb::MsMs 32779 Specdb::MsMs 3409760 Specdb::MsMs 3409761 Specdb::MsMs 3409762 Specdb::MsMs 3409763 Specdb::MsMs 3409764 Specdb::MsMs 3409765