DISODIUM GUANYLATE (CHEM005480)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:02:42 UTC
Update Date2016-11-09 01:09:33 UTC
Accession NumberCHEM005480
Identification
Common NameDISODIUM GUANYLATE
ClassSmall Molecule
DescriptionAn organic sodium salt that is the disodium salt of GMP.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5'-GMP Disodium saltChEBI
5-Guanylic acid disodium saltChEBI
Disodium 5'-GMPChEBI
Disodium GMPChEBI
Disodium guanosine 5'-monophosphateChEBI
Disodium guanosine-5'-monophosphateChEBI
Disodium guanylateChEBI
e627ChEBI
GMP Disodium saltChEBI
Guanosine 5'-monophosphate disodium saltChEBI
Guanosine 5'-phosphate disodium saltChEBI
Sodium guanylateChEBI
5-Guanylate disodium saltGenerator
Disodium guanosine 5'-monophosphoric acidGenerator
Disodium guanosine-5'-monophosphoric acidGenerator
Disodium guanylic acidGenerator
Guanosine 5'-monophosphoric acid disodium saltGenerator
Guanosine 5'-phosphoric acid disodium saltGenerator
Sodium guanylic acidGenerator
Disodium 5'-guanylic acidGenerator
Chemical FormulaC10H12N5Na2O8P
Average Molecular Mass407.186 g/mol
Monoisotopic Mass407.022 g/mol
CAS Registry Number5550-12-9
IUPAC Namedisodium 9-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-imino-3,9-dihydro-2H-purin-6-olate
Traditional Namedisodium 9-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-imino-3H-purin-6-olate
SMILES[Na+].[Na+].[H][C@]1(COP(O)([O-])=O)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3[O-])[C@]([H])(O)[C@]1([H])O
InChI IdentifierInChI=1S/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/q;2*+1/p-2/t3-,5-,6-,9-;;/m1../s1
InChI KeyPVBRXXAAPNGWGE-LGVAUZIVSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine ribonucleotides
Direct ParentPurine ribonucleoside monophosphates
Alternative Parents
Substituents
  • Purine ribonucleoside monophosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-oxopurine
  • Pentose monosaccharide
  • Hypoxanthine
  • Monosaccharide phosphate
  • Purine
  • Imidazopyrimidine
  • Pyrimidone
  • Aminopyrimidine
  • Monosaccharide
  • N-substituted imidazole
  • Alkyl phosphate
  • Pyrimidine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Vinylogous amide
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Secondary alcohol
  • 1,2-diol
  • Oxacycle
  • Azacycle
  • Organic alkali metal salt
  • Organoheterocyclic compound
  • Organic salt
  • Amine
  • Organic sodium salt
  • Alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic zwitterion
  • Primary amine
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.44 g/LALOGPS
logP-1.4ALOGPS
logP-3.7ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)1.22ChemAxon
pKa (Strongest Basic)2.97ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area208.4 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity95.5 m³·mol⁻¹ChemAxon
Polarizability30.03 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0902200000-0bf05b390aab2a79622bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-ccb99c5f86ed3b6def46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zmr-0900000000-8b15738a475dfd0d72f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-ba82075e60f610f7c946Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000900000-ba82075e60f610f7c946Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000900000-ba82075e60f610f7c946Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDisodium_guanylate
Chemspider IDNot Available
ChEBI ID132932
PubChem Compound ID21712
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1851447
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22391056
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=4601956