Metabolite Thiodeoxyguanosine triphosphate

Name
Thiodeoxyguanosine triphosphate
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 523.247
Monoisotopic: 522.972901227
Chemical Formula
C10H16N5O12P3S
InChI Key
BXZRFHUVVWIHMV-KVQBGUIXSA-N
InChI
InChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(31)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,16H,1-2H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,31)/t4-,5+,6+/m0/s1
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](hydroxy)phosphoryl}oxy)phosphonic acid
SMILES
NC1=NC(=S)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-054n-9573120000-a475ebd766b507af7ef3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000090000-f6bbf867c1da7088c658
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0200390000-9795c824393722a2be9f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0921010000-66b71970cf917030bd86
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-8100920000-20c0e5df69c3120f16d6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0091000000-8a9c294cf6f1c2aa4e69
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000100000-af933ed5fc3bf3e477c1
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-228.5164732
predicted
DarkChem Lite v0.1.0
[M-H]-171.72838
predicted
DeepCCS 1.0 (2019)
[M+H]+226.7606732
predicted
DarkChem Lite v0.1.0
[M+H]+174.12395
predicted
DeepCCS 1.0 (2019)
[M+Na]+227.3050732
predicted
DarkChem Lite v0.1.0
[M+Na]+180.03648
predicted
DeepCCS 1.0 (2019)
ChemSpider
2272115
PDBe Ligand
SGT
Predicted Properties
PropertyValueSource
Water Solubility2.28 mg/mLALOGPS
logP-0.13ALOGPS
logP-2.3Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.14Chemaxon
pKa (Strongest Basic)3.92Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area257.51 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity103.29 m3·mol-1Chemaxon
Polarizability41.35 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon