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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:59 -0600
Update Date	2015-09-08 17:48:59 -0600
Secondary Accession Numbers	ECMDB24076
Identification
Name:	4a-Carbinolamine tetrahydrobiopterin
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa367bf6c> Close
Synonyms:	6,7-Dihydrobiopterin
Chemical Formula:	C9H13N5O3
Weight:	Average: 239.2312 Monoisotopic: 239.101839307
InChI Key:	ZHQJVZLJDXWFFX-RPDRRWSUSA-N
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
CAS number:	Not Available
IUPAC Name:	(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,6,7-tetrahydropteridin-4-one
Traditional IUPAC Name:	(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-6,7-dihydro-1H-pteridin-4-one
SMILES:	[H][C@@]1(CN=C2NC(N)=NC(=O)C2=N1)[C@@H](O)[C@H](C)O
Chemical Taxonomy
Description	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.
Kingdom	Organic compounds
Super Class	Organoheterocyclic compounds
Class	Pteridines and derivatives
Sub Class	Pterins and derivatives
Direct Parent	Biopterins and derivatives
Alternative Parents	Pyrimidones Aminopyrimidines and derivatives Imidolactams Vinylogous amides Heteroaromatic compounds Secondary alcohols 1,2-diols Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Substituents	Biopterin Aminopyrimidine Pyrimidone Pyrimidine Imidolactam Vinylogous amide Heteroaromatic compound Secondary alcohol 1,2-diol Azacycle Organic oxygen compound Hydrocarbon derivative Alcohol Organic oxide Primary amine Organooxygen compound Organonitrogen compound Organic nitrogen compound Amine Organopnictogen compound Aromatic heteropolycyclic compound
Molecular Framework	Aromatic heteropolycyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 1.45 g/L ALOGPS logP -1.4 ALOGPS logP -2 ChemAxon logS -2.2 ALOGPS pKa (Strongest Acidic) 7.69 ChemAxon pKa (Strongest Basic) 1.82 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 8 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 132.66 Ų ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 57.03 m³·mol⁻¹ ChemAxon Polarizability 22.77 ų ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 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:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-006y-9720000000-50fd5953817583278634 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive splash10-000i-8195000000-9404a6359e671c74945f View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-006x-0090000000-b31c78b3d2240e4d4d45 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0h93-0970000000-508a25d7544d515036cb View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-03ka-1900000000-1e9eed496ea8538f6b17 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-000i-0390000000-2d9ea64f3bb5145f0a23 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0006-0930000000-8ebd581c355cfdf37d59 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0f6x-9600000000-17f4849b21b55c8bd6b3 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0006-0090000000-4a6c2eb22faca2bd9c6b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-00dl-0290000000-bd0c7392c3c2b36c22d8 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0005-3900000000-5b4e107d96010101e0f1 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0006-0920000000-a8316dedaf2ff7f68dc9 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-03fu-0910000000-d37051ed31fd26c17d8a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0uxu-8900000000-28d0495ab110064f993b View in MoNA 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 43120 HMDB ID HMDB0002215 Pubchem Compound ID 133246 Kegg ID C00268 ChemSpider ID 117564 Wikipedia ID Not Available BioCyc ID Not Available