Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

Record Information
Version	2.0
Creation Date	2012-10-10 12:14:04 -0600
Update Date	2015-08-05 16:22:03 -0600
Secondary Accession Numbers	ECMDB23049
Identification
Name:	(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate
Description	Trianion of (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate arising from deprotonation of the three diphosphate OH groups
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0x950052b8> Close
Synonyms:	(2-amino-4-Hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate trianion (2-amino-4-Hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate(3-) (2-amino-4-Hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphoric acid (2-amino-4-Hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphoric acid trianion (2-amino-4-Hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphoric acid(3-)
Chemical Formula:	C7H8N5O8P2
Weight:	Average: 352.1146 Monoisotopic: 351.984810281
InChI Key:	FCQGJGLSOWZZON-UHFFFAOYSA-K
InChI:	InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3
CAS number:	Not Available
IUPAC Name:	6-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-imino-1,2,7,8-tetrahydropteridin-4-olate
Traditional IUPAC Name:	6-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-imino-7,8-dihydro-1H-pteridin-4-olate
SMILES:	OP(=O)(OCC1=NC2=C(NC1)NC(=N)N=C2[O-])OP([O-])([O-])=O
Chemical Taxonomy
Description	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.
Kingdom	Organic compounds
Super Class	Organoheterocyclic compounds
Class	Pteridines and derivatives
Sub Class	Pterins and derivatives
Direct Parent	Pterins and derivatives
Alternative Parents	Organic pyrophosphates Secondary alkylarylamines Pyrimidones Aminopyrimidines and derivatives Alkyl phosphates Vinylogous amides Heteroaromatic compounds Ketimines Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Organic anions
Substituents	Pterin Organic pyrophosphate Aminopyrimidine Pyrimidone Secondary aliphatic/aromatic amine Organic phosphoric acid derivative Alkyl phosphate Phosphoric acid ester Pyrimidine Heteroaromatic compound Vinylogous amide Ketimine Azacycle Secondary amine Organic oxygen compound Primary amine Organic oxide Organooxygen compound Organonitrogen compound Organic nitrogen compound Organopnictogen compound Imine Hydrocarbon derivative Amine Organic anion Aromatic heteropolycyclic compound
Molecular Framework	Aromatic heteropolycyclic compounds
External Descriptors	organophosphate oxoanion (CHEBI:57602 ) a small molecule (DIHYDROPTERIN-CH2OH-PP )
Physical Properties
State:	Not Available
Charge:	-2
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 5.96 g/L ALOGPS logP -1.1 ALOGPS logP -2.6 ChemAxon logS -1.8 ALOGPS pKa (Strongest Acidic) 2.07 ChemAxon pKa (Strongest Basic) 1.48 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 11 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 214.64 Ų ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 98.72 m³·mol⁻¹ ChemAxon Polarizability 26.84 ų ChemAxon Number of Rings 2 ChemAxon Bioavailability 0 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate + p-Aminobenzoic acid + (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate <> Pyrophosphate + 7,8-Dihydropteroic acid Adenosine triphosphate + 6-Hydroxymethyl dihydropterin <> Adenosine monophosphate + 2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate + (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate
SMPDB Pathways:	Folate biosynthesis PW000908
KEGG Pathways:	Folate biosynthesis ec00790 Metabolic pathways eco01100
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0udi-0109000000-1f3ef2d80c56c29be322 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0f80-1395000000-b45ccdcb2650ad3a87a9 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-00s9-2902000000-b7225329cfc74c11ce58 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0udi-0009000000-305d5337ac5a5e4e3363 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0udi-4109000000-40e6973cdf8f0452ce7b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-003s-9000000000-4020cd351b1c6a49b0b3 View in MoNA
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 57602 HMDB ID HMDB0304228 Pubchem Compound ID Not Available Kegg ID Not Available ChemSpider ID 24784870 Wikipedia ID Not Available BioCyc ID Not Available