1.0 2011-09-21 01:52:44 UTC 2017-04-03 04:56:44 UTC FDB029257 O2'-4alpha-cyclic-tetrahydrobiopterin O2'-4a-cyclic-tetrahydrobiopterin is a novel pterin intermediate, in addition to the expected 4a-hydroxytetrahydrobiopterin (4a-OH-BH4) and quinonoid dihydrobiopterin generated during catalytic turnover of tyrosine hydroxylase (TH) with tetrahydrobiopterin as the cofactor. Its conversion into quinonoid dihydrobiopterin is catalysed by pterin-4a-carbinolamine dehydratase [HMDB] 4a-Cyc-BH(,4) 4a-cyclic-tetrahydrobiopterin O2'-4a-cyclic-tetrahydrobiopterin C9H13N5O3 239.2312 239.101839307 (10R,11R)-4-amino-10-hydroxy-11-methyl-12-oxa-3,5,7,13-tetraazatricyclo[7.3.1.0^{1,6}]trideca-3,5-dien-2-one (10R,11R)-4-amino-10-hydroxy-11-methyl-12-oxa-3,5,7,13-tetraazatricyclo[7.3.1.0^{1,6}]trideca-3,5-dien-2-one 103-71-9 C[C@H]1OC23NC(CNC2=NC(N)=NC3=O)[C@H]1O InChI=1S/C9H13N5O3/c1-3-5(15)4-2-11-6-9(14-4,17-3)7(16)13-8(10)12-6/h3-5,14-15H,2H2,1H3,(H3,10,11,12,13,16)/t3-,4?,5+,9?/m1/s1 JZTDUNXDDUJXRZ-UPYOWCHBSA-N belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. Pterins and derivatives Organic compounds Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Aliphatic heteropolycyclic compounds 1,3-oxazinanes Alpha amino acids and derivatives Azacyclic compounds Carbonyl compounds Carboxamidines Carboximidamides Dialkylamines Guanidines Hydrocarbon derivatives Hydropyrimidines Imidolactams N-acylimines Organic oxides Organopnictogen compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Pyrimidones Secondary alcohols 1,3-oxazinane 1,4,5,6-tetrahydropyrimidine Alcohol Aliphatic heteropolycyclic compound Alpha-amino acid or derivatives Amidine Amine Amino acid or derivatives Azacycle Carbonyl group Carboximidamide Carboxylic acid amidine Carboxylic acid derivative Guanidine Hydrocarbon derivative Hydropyrimidine Imidolactam N-acylimine Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxazinane Propargyl-type 1,3-dipolar organic compound Pterin Pyrimidine Pyrimidone Secondary alcohol Secondary aliphatic amine Secondary amine Solid logp -1.67 ALOGPS logs -1.59 ALOGPS solubility 6.17e+00 g/l ALOGPS logp -2 ChemAxon pka_strongest_acidic 13.57 ChemAxon pka_strongest_basic 3.01 ChemAxon iupac (10R,11R)-4-amino-10-hydroxy-11-methyl-12-oxa-3,5,7,13-tetraazatricyclo[7.3.1.0^{1,6}]trideca-3,5-dien-2-one ChemAxon average_mass 239.2312 ChemAxon mono_mass 239.101839307 ChemAxon smiles C[C@H]1OC23NC(CNC2=NC(N)=NC3=O)[C@H]1O ChemAxon formula C9H13N5O3 ChemAxon inchi InChI=1S/C9H13N5O3/c1-3-5(15)4-2-11-6-9(14-4,17-3)7(16)13-8(10)12-6/h3-5,14-15H,2H2,1H3,(H3,10,11,12,13,16)/t3-,4?,5+,9?/m1/s1 ChemAxon inchikey JZTDUNXDDUJXRZ-UPYOWCHBSA-N ChemAxon polar_surface_area 121.33 ChemAxon refractivity 55.09 ChemAxon polarizability 22.18 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21409 Specdb::CMs 40037 Specdb::CMs 133941 Specdb::CMs 141675 Specdb::CMs 146847 Specdb::CMs 146849 Specdb::CMs 279543 Specdb::NmrOneD 98638 Specdb::NmrOneD 98639 Specdb::NmrOneD 98640 Specdb::NmrOneD 98641 Specdb::NmrOneD 98642 Specdb::NmrOneD 98643 Specdb::NmrOneD 98644 Specdb::NmrOneD 98645 Specdb::NmrOneD 98646 Specdb::NmrOneD 98647 Specdb::NmrOneD 98648 Specdb::NmrOneD 98649 Specdb::NmrOneD 98650 Specdb::NmrOneD 98651 Specdb::NmrOneD 98652 Specdb::NmrOneD 98653 Specdb::NmrOneD 98654 Specdb::NmrOneD 98655 Specdb::NmrOneD 98656 Specdb::NmrOneD 98657 Specdb::MsMs 313621 Specdb::MsMs 313622 Specdb::MsMs 313623 Specdb::MsMs 359146 Specdb::MsMs 359147 Specdb::MsMs 359148 Specdb::MsMs 2338749 Specdb::MsMs 2338750 Specdb::MsMs 2338751 Specdb::MsMs 2623580 Specdb::MsMs 2623581 Specdb::MsMs 2623582 HMDB13031