1.0 2016-09-30 23:26:27 UTC 2020-04-22 15:18:43 UTC BMDB0006824 BMDB06824 Dihydroneopterin phosphate 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine phosphate 7,8-Dihydroneopterin 3'-phosphate 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine phosphoric acid 7,8-Dihydroneopterin 3'-phosphoric acid Dihydroneopterin phosphoric acid 2-Amino-6-[(1S,2R)-1,2-dihydroxy-3-(phosphonooxy)propyl]-7,8-dihydro-4(3H)-pteridinone 7,8-Dihydroneopterin 3’-phosphate Dihydroneopterin phosphate C9H14N5O7P 335.2105 335.063084339 [(2R,3S)-3-(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropoxy]phosphonic acid (2R,3S)-3-(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)-2,3-dihydroxypropoxyphosphonic acid 19622-42-5 NC1=NC2=C(N=C(CN2)[C@H](O)[C@H](O)COP(O)(O)=O)C(=O)N1 InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1 PLSQMGZYOGSOCE-XINAWCOVSA-N belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland. Organic compounds Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Biopterins and derivatives 1,2-diols Aminopyrimidines and derivatives Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Ketimines Monoalkyl phosphates Organic oxides Organopnictogen compounds Primary amines Propargyl-type 1,3-dipolar organic compounds Pyrimidones Secondary alcohols Secondary alkylarylamines Vinylogous amides 1,2-diol Alcohol Alkyl phosphate Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Biopterin Heteroaromatic compound Hydrocarbon derivative Imine Ketimine Monoalkyl phosphate Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphoric acid ester Primary amine Propargyl-type 1,3-dipolar organic compound Pyrimidine Pyrimidone Secondary alcohol Secondary aliphatic/aromatic amine Secondary amine Vinylogous amide Aromatic heteropolycyclic compounds dihydropterin neopterins pterin phosphate Solid logp -2.30 ALOGPS logs -1.80 ALOGPS logp -3.6 ChemAxon pka_strongest_acidic 1.51 ChemAxon pka_strongest_basic 0.18 ChemAxon iupac [(2R,3S)-3-(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropoxy]phosphonic acid ChemAxon average_mass 335.2105 ChemAxon mono_mass 335.063084339 ChemAxon smiles NC1=NC2=C(N=C(CN2)[C@H](O)[C@H](O)COP(O)(O)=O)C(=O)N1 ChemAxon formula C9H14N5O7P ChemAxon inchi InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1 ChemAxon inchikey PLSQMGZYOGSOCE-XINAWCOVSA-N ChemAxon polar_surface_area 199.09 ChemAxon refractivity 80.53 ChemAxon polarizability 28.71 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 3256 Specdb::CMs 39105 Specdb::CMs 164989 Specdb::MsMs 26294 Specdb::MsMs 26295 Specdb::MsMs 26296 Specdb::MsMs 32852 Specdb::MsMs 32853 Specdb::MsMs 32854 Specdb::MsMs 2739649 Specdb::MsMs 2739650 Specdb::MsMs 2739651 Specdb::MsMs 2938680 Specdb::MsMs 2938681 Specdb::MsMs 2938682 Specdb::NmrOneD 91772 Specdb::NmrOneD 91773 Specdb::NmrOneD 91774 Specdb::NmrOneD 91775 Specdb::NmrOneD 91776 Specdb::NmrOneD 91777 Specdb::NmrOneD 91778 Specdb::NmrOneD 91779 Specdb::NmrOneD 91780 Specdb::NmrOneD 91781 Specdb::NmrOneD 91782 Specdb::NmrOneD 91783 Specdb::NmrOneD 91784 Specdb::NmrOneD 91785 Specdb::NmrOneD 91786 Specdb::NmrOneD 91787 Specdb::NmrOneD 91788 Specdb::NmrOneD 91789 Specdb::NmrOneD 91790 Specdb::NmrOneD 91791 21865614 FDB024104 24771767 C05925 48954 DIHYDRONEOPTERIN-P