2.0 2015-09-08 17:49:54 -0600 2015-09-08 17:49:54 -0600 ECMDB24177 M2MDB006294 L-erythro-tetrahydrobiopterin C9H15N5O3 241.2471 241.117489371 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,5,6,7,8-hexahydropteridin-4-one tetrahydrobiopterin [H][C@@]1(CNC2=C(N1)C(=O)NC(N)=N2)[C@@H](O)[C@H](C)O InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1 FNKQXYHWGSIFBK-RPDRRWSUSA-N logp -1.66 ALOGPS logs -2.04 ALOGPS solubility 2.21e+00 g/l ALOGPS logp -2.7 ChemAxon pka_strongest_acidic 13.52 ChemAxon pka_strongest_basic 1.58 ChemAxon iupac (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,5,6,7,8-hexahydropteridin-4-one ChemAxon average_mass 241.2471 ChemAxon mono_mass 241.117489371 ChemAxon smiles [H][C@@]1(CNC2=C(N1)C(=O)NC(N)=N2)[C@@H](O)[C@H](C)O ChemAxon formula C9H15N5O3 ChemAxon inchi InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1 ChemAxon inchikey FNKQXYHWGSIFBK-RPDRRWSUSA-N ChemAxon polar_surface_area 132 ChemAxon refractivity 68.43 ChemAxon polarizability 23.67 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1999 Specdb::CMs 31663 Specdb::CMs 35145 Specdb::CMs 47846 Specdb::CMs 159887 Specdb::CMs 1047073 Specdb::CMs 1047075 Specdb::CMs 1047077 Specdb::CMs 1047079 Specdb::CMs 1047081 Specdb::CMs 1047082 Specdb::CMs 1047084 Specdb::CMs 1047086 Specdb::CMs 1047087 Specdb::CMs 1047088 Specdb::CMs 1047089 Specdb::CMs 1047090 Specdb::CMs 1047091 Specdb::CMs 1047093 Specdb::CMs 1047095 Specdb::CMs 1047097 Specdb::CMs 1047099 Specdb::CMs 1047100 Specdb::CMs 1047102 Specdb::CMs 1047104 Specdb::NmrOneD 299625 Specdb::NmrOneD 299626 Specdb::NmrOneD 299627 Specdb::NmrOneD 299628 Specdb::NmrOneD 299629 Specdb::NmrOneD 299630 Specdb::NmrOneD 299631 Specdb::NmrOneD 299632 Specdb::NmrOneD 299633 Specdb::NmrOneD 299634 Specdb::NmrOneD 299635 Specdb::NmrOneD 299636 Specdb::NmrOneD 299637 Specdb::NmrOneD 299638 Specdb::NmrOneD 299639 Specdb::NmrOneD 299640 Specdb::NmrOneD 299641 Specdb::NmrOneD 299642 Specdb::NmrOneD 299643 Specdb::NmrOneD 299644 Specdb::MsMs 25520 Specdb::MsMs 25521 Specdb::MsMs 25522 Specdb::MsMs 32078 Specdb::MsMs 32079 Specdb::MsMs 32080 Specdb::MsMs 1473642 Specdb::MsMs 1473643 Specdb::MsMs 1473644 Specdb::MsMs 1473645 Specdb::MsMs 1473646 Specdb::MsMs 1473647 Specdb::MsMs 1473648 Specdb::MsMs 1474434 Specdb::MsMs 1474435 Specdb::MsMs 1474436 Specdb::MsMs 1474437 Specdb::MsMs 1474438 Specdb::MsMs 1475535 Specdb::MsMs 1475536 Specdb::MsMs 1475537 Specdb::MsMs 1475538 Specdb::MsMs 1475539 Specdb::MsMs 1475540 Specdb::MsMs 1477738