Methyl-thioguanosine monophosphate (CHEM022731)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:50:00 UTC
Update Date2016-11-09 01:17:34 UTC
Accession NumberCHEM022731
Identification
Common NameMethyl-thioguanosine monophosphate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
{[(2S,3R,4S,5S)-3,4-dihydroxy-5-[2-imino-6-(methylsulfanyl)-2,3,6,9-tetrahydro-1H-purin-9-yl]oxolan-2-yl]methoxy}phosphonateGenerator
{[(2S,3R,4S,5S)-3,4-dihydroxy-5-[2-imino-6-(methylsulphanyl)-2,3,6,9-tetrahydro-1H-purin-9-yl]oxolan-2-yl]methoxy}phosphonateGenerator
{[(2S,3R,4S,5S)-3,4-dihydroxy-5-[2-imino-6-(methylsulphanyl)-2,3,6,9-tetrahydro-1H-purin-9-yl]oxolan-2-yl]methoxy}phosphonic acidGenerator
Chemical FormulaC11H18N5O7PS
Average Molecular Mass395.330 g/mol
Monoisotopic Mass395.066 g/mol
CAS Registry NumberNot Available
IUPAC Name{[(2S,3R,4S,5S)-3,4-dihydroxy-5-[2-imino-6-(methylsulfanyl)-2,3,6,9-tetrahydro-1H-purin-9-yl]oxolan-2-yl]methoxy}phosphonic acid
Traditional Name[(2S,3R,4S,5S)-3,4-dihydroxy-5-[2-imino-6-(methylsulfanyl)-3,6-dihydro-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonic acid
SMILES[H][C@@]1(COP(O)(O)=O)O[C@]([H])(N2C=NC3=C2NC(=N)NC3([H])SC)[C@@]([H])(O)[C@@]1([H])O
InChI IdentifierInChI=1S/C11H18N5O7PS/c1-25-9-5-8(14-11(12)15-9)16(3-13-5)10-7(18)6(17)4(23-10)2-22-24(19,20)21/h3-4,6-7,9-10,17-18H,2H2,1H3,(H3,12,14,15)(H2,19,20,21)/t4-,6-,7-,9?,10-/m0/s1
InChI KeyVLFVFMNOAJKLEN-XWXZZKFGSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as podophyllotoxins. These are tetralin lignans in which the benzene moiety of the tetralin skeleton is fused to a 1,3-dioxolane and the cyclohexane is fused to a butyrolactone (pyrrolidin-2-one).
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassLignan lactones
Sub ClassPodophyllotoxins
Direct ParentPodophyllotoxins
Alternative Parents
Substituents
  • Podophyllotoxin
  • 1-aryltetralin lignan
  • Linear furanonaphthodioxole
  • Naphthofuran
  • Pyranodioxin
  • Methoxyphenol
  • Tetralin
  • Benzodioxole
  • Phenoxy compound
  • Anisole
  • Catechol
  • Methoxybenzene
  • Phenol ether
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Meta-dioxane
  • Monocyclic benzene moiety
  • Gamma butyrolactone
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Tetrahydrofuran
  • Thiophene
  • Heteroaromatic compound
  • Secondary alcohol
  • 1,2-diol
  • Lactone
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Ether
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen 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 Solubility3.36 g/LALOGPS
logP-1.6ALOGPS
logP-2.1ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.22ChemAxon
pKa (Strongest Basic)8.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area182.18 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity96.65 m³·mol⁻¹ChemAxon
Polarizability35.22 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-001i-0913000000-edca8fca0c0ad5873d12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1900000000-c8645a4cb6a3dc27a5ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0900000000-864945a65db693cef768Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004m-7619000000-61f931be9f1b73d79260Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9300000000-9f332a5bc7051686ed1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-cc73120fe832e052a369Spectrum
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available