Thiodeoxyguanosine diphosphate (CHEM022728)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:49:31 UTC
Update Date2016-11-09 01:17:34 UTC
Accession NumberCHEM022728
Identification
Common NameThiodeoxyguanosine diphosphate
ClassSmall Molecule
Description
Contaminant Sources
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-Thio-deoxyguanosine diphosphoric acidGenerator
{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(2-imino-6-sulfanyl-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonateGenerator
{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(2-imino-6-sulphanyl-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonateGenerator
{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(2-imino-6-sulphanyl-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acidGenerator
Chemical FormulaC10H15N5O9P2S
Average Molecular Mass443.267 g/mol
Monoisotopic Mass443.007 g/mol
CAS Registry NumberNot Available
IUPAC Name[({[(2R,3S,5R)-5-(2-amino-6-sulfanylidene-6,9-dihydro-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Traditional Name{[(2R,3S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
SMILESNC1=NC(=S)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1
InChI IdentifierInChI=1S/C10H15N5O9P2S/c11-10-13-8-7(9(27)14-10)12-3-15(8)6-1-4(16)5(23-6)2-22-26(20,21)24-25(17,18)19/h3-6,16H,1-2H2,(H,20,21)(H2,17,18,19)(H3,11,13,14,27)/t4-,5+,6+/m0/s1
InChI KeyZVLMDCYHIBYREW-KVQBGUIXSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside diphosphates. These are purine nucleotides with diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine deoxyribonucleotides
Direct ParentPurine 2'-deoxyribonucleoside diphosphates
Alternative Parents
Substituents
  • Purine 2'-deoxyribonucleoside diphosphate
  • Organic pyrophosphate
  • 6-thiopurine
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Secondary alcohol
  • Arylthiol
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • 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 Solubility2.11 g/LALOGPS
logP-0.77ALOGPS
logP-2.9ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)1.76ChemAxon
pKa (Strongest Basic)3.63ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area210.98 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity92.41 m³·mol⁻¹ChemAxon
Polarizability36.94 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004m-8952100000-bfbcbc67038bf0cbdee8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900100000-f3601dfb73eb4f857499Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-864bd884cb904d0894eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0900000000-2431a3fe6ec2eb7efdadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0500900000-1185c7afbf8b5d22350aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05rr-4900000000-428506623fc4066822c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9100000000-b3e3634c605ac2355c54Spectrum
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 IDHMDB0061266
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 ID129858633
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available