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Record Information
Version	2.0
Creation Date	2015-06-08 15:39:09 -0600
Update Date	2015-07-23 12:07:29 -0600
Secondary Accession Numbers	ECMDB23874
Identification
Name:	2',3'-Cyclic nucleotide
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa5f81448> Close
Synonyms:	N-Acetyl-b-D-glucosaminylamine N-Acetyl-b-delta-glucosaminylamine N-Acetyl-b-glucosaminylamine N-Acetyl-beta-D-glucosaminylamine N-Acetyl-beta-delta-glucosaminylamine N-Acetyl-beta-glucosaminylamine N-Acetyl-β-D-glucosaminylamine N-Acetyl-β-glucosaminylamine N-Acetyl-β-δ-glucosaminylamine N-[2-amino-4,5-Dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide
Chemical Formula:	C8H16N2O5
Weight:	Average: 220.223 Monoisotopic: 220.105921632
InChI Key:	MCGXOCXFFNKASF-FMDGEEDCSA-N
InChI:	InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1
CAS number:	Not Available
IUPAC Name:	N-[(2R,3R,4R,5S,6R)-2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Traditional IUPAC Name:	N-acetyl-β-D-glucosaminylamine
SMILES:	CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
Kingdom	Organic compounds
Super Class	Organic oxygen compounds
Class	Organooxygen compounds
Sub Class	Carbohydrates and carbohydrate conjugates
Direct Parent	Hexoses
Alternative Parents	Oxanes Acetamides Secondary carboxylic acid amides Secondary alcohols Hemiaminals Oxacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
Substituents	Hexose monosaccharide Oxane Acetamide Carboxamide group Hemiaminal Secondary alcohol Secondary carboxylic acid amide Carboxylic acid derivative Oxacycle Organoheterocyclic compound Hydrocarbon derivative Organonitrogen compound Primary aliphatic amine Organic oxide Organopnictogen compound Alcohol Organic nitrogen compound Primary alcohol Carbonyl group Aliphatic heteromonocyclic compound
Molecular Framework	Aliphatic heteromonocyclic compounds
External Descriptors	glucosaminylamine (CHEBI:15947 )
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 224 g/L ALOGPS logP -2.5 ALOGPS logP -3.3 ChemAxon logS 0.01 ALOGPS pKa (Strongest Acidic) 12.51 ChemAxon pKa (Strongest Basic) 6.96 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 6 ChemAxon Hydrogen Donor Count 5 ChemAxon Polar Surface Area 125.04 Ų ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 48.68 m³·mol⁻¹ ChemAxon Polarizability 21.58 ų ChemAxon Number of Rings 1 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:	2',3'-Cyclic nucleotide + Water <> Nucleoside 3'-phosphate
SMPDB Pathways:	Pyrimidine metabolism PW000942
KEGG Pathways:	Purine metabolism ec00230 Pyrimidine metabolism ec00240
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 splash10-0udi-5910000000-55cf8989a8ee5ad6a5bb View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive splash10-00di-9888500000-904a7bbedb6489ee080f View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer LC-MS/MS LC-MS/MS Spectrum - 40V, Positive splash10-0006-9000000000-d0e730f77ae8080578c1 View in MoNA LC-MS/MS LC-MS/MS Spectrum - 20V, Positive splash10-01rt-9300000000-8a73183aaa07207c4005 View in MoNA LC-MS/MS LC-MS/MS Spectrum - 10V, Positive splash10-03ea-7910000000-6fcdda01547209a571d8 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-00di-1490000000-4a95de73126d7e3510a3 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0it9-2930000000-88e82f81171493113218 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-01ox-9200000000-095efea0d2143d57e3b9 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-014i-4790000000-4d0ecd54901b2c878744 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-004i-9820000000-6c949d2435789fb40057 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4l-9100000000-9bb19f3ebf9bf6fd36f4 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-052b-9000000000-1e1fdde7a42a30e29a9c View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-066r-9860000000-cfced9bd44ba942756d1 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4i-9000000000-3cabf052510d8612b4d4 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0fk9-0190000000-1438481eb27254d558fd View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0fk9-5980000000-b2a1313fa91b35c0b575 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-074i-9200000000-42dcf5c50cb2d7e239de View in MoNA 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 1D NMR 1H 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 15947 HMDB ID HMDB0001104 Pubchem Compound ID 439454 Kegg ID C01240 ChemSpider ID 388560 Wikipedia ID Not Available BioCyc ID Not Available