Metabolite Thioguanosine monophosphate

Name
Thioguanosine monophosphate
Description
Not Available
Structure
Synonyms
Not Available
UNII
7Y3025NR1U
CAS number
Not Available
Weight
Average: 379.286
Monoisotopic: 379.035155029
Chemical Formula
C10H14N5O7PS
InChI Key
BPZXYEUJBFHASJ-UUOKFMHZSA-N
InChI
InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h2-3,5-6,9,16-17H,1H2,(H2,18,19,20)(H3,11,13,14,24)/t3-,5-,6-,9-/m1/s1
IUPAC Name
{[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
SMILES
NC1=NC(=S)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01ot-9532000000-554f8c59640cc644586e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-2009000000-9c50f13519acd2db9cee
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-0809000000-aaab51c26929623315c1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-7029000000-1c3eb8054bbbe46394b9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-85cf22a4b418f4abfafb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1920000000-8af700a30bd8bb1566ad
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00or-9501000000-8f050b278b99c6aa0508
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-192.800879
predicted
DarkChem Lite v0.1.0
[M-H]-196.240779
predicted
DarkChem Lite v0.1.0
[M-H]-191.642779
predicted
DarkChem Lite v0.1.0
[M-H]-167.5034
predicted
DeepCCS 1.0 (2019)
[M+H]+192.900079
predicted
DarkChem Lite v0.1.0
[M+H]+195.758079
predicted
DarkChem Lite v0.1.0
[M+H]+190.264879
predicted
DarkChem Lite v0.1.0
[M+H]+169.89897
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.475079
predicted
DarkChem Lite v0.1.0
[M+Na]+197.178079
predicted
DarkChem Lite v0.1.0
[M+Na]+191.398779
predicted
DarkChem Lite v0.1.0
[M+Na]+176.68504
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060415
KEGG Compound
C16619
ChemSpider
2299082
ChEBI
80613
ChEMBL
CHEMBL1812063
PDBe Ligand
71V
Predicted Properties
PropertyValueSource
Water Solubility1.81 mg/mLALOGPS
logP-1.4ALOGPS
logP-2.3Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)0.64Chemaxon
pKa (Strongest Basic)6.25Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area184.68 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity83.05 m3·mol-1Chemaxon
Polarizability33.25 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon