2.0 2015-09-08 17:48:59 -0600 2015-09-08 17:48:59 -0600 ECMDB24076 M2MDB006193 4a-Carbinolamine tetrahydrobiopterin 6,7-Dihydrobiopterin C9H13N5O3 239.2312 239.101839307 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,6,7-tetrahydropteridin-4-one (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-6,7-dihydro-1H-pteridin-4-one [H][C@@]1(CN=C2NC(N)=NC(=O)C2=N1)[C@@H](O)[C@H](C)O InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1 ZHQJVZLJDXWFFX-RPDRRWSUSA-N logp -1.41 ALOGPS logs -2.22 ALOGPS solubility 1.45e+00 g/l ALOGPS logp -2 ChemAxon pka_strongest_acidic 7.69 ChemAxon pka_strongest_basic 1.82 ChemAxon iupac (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,6,7-tetrahydropteridin-4-one ChemAxon average_mass 239.2312 ChemAxon mono_mass 239.101839307 ChemAxon smiles [H][C@@]1(CN=C2NC(N)=NC(=O)C2=N1)[C@@H](O)[C@H](C)O ChemAxon formula C9H13N5O3 ChemAxon inchi InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1 ChemAxon inchikey ZHQJVZLJDXWFFX-RPDRRWSUSA-N ChemAxon polar_surface_area 132.66 ChemAxon refractivity 57.03 ChemAxon polarizability 22.77 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23612 Specdb::CMs 38321 Specdb::CMs 137790 Specdb::CMs 145524 Specdb::NmrOneD 149220 Specdb::NmrOneD 149221 Specdb::NmrOneD 149222 Specdb::NmrOneD 149223 Specdb::NmrOneD 149224 Specdb::NmrOneD 149225 Specdb::NmrOneD 149226 Specdb::NmrOneD 149227 Specdb::NmrOneD 149228 Specdb::NmrOneD 149229 Specdb::NmrOneD 149230 Specdb::NmrOneD 149231 Specdb::NmrOneD 149232 Specdb::NmrOneD 149233 Specdb::NmrOneD 149234 Specdb::NmrOneD 149235 Specdb::NmrOneD 149236 Specdb::NmrOneD 149237 Specdb::NmrOneD 149238 Specdb::NmrOneD 149239 Specdb::MsMs 28079 Specdb::MsMs 28080 Specdb::MsMs 28081 Specdb::MsMs 34637 Specdb::MsMs 34638 Specdb::MsMs 34639 Specdb::MsMs 2292516 Specdb::MsMs 2292517 Specdb::MsMs 2292518 Specdb::MsMs 2646675 Specdb::MsMs 2646676 Specdb::MsMs 2646677