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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 18:59:43 UTC
Update Date2021-09-14 15:17:04 UTC
HMDB IDHMDB0060792
Secondary Accession Numbers
  • HMDB60792
Metabolite Identification
Common Name6-Thioxanthylic acid
Description6-Thioxanthylic acid is a metabolite of azathioprine. Azathioprine is a purine analogue immunosuppressive drug. It is used to prevent rejection following organ transplantation, and to treat a vast array of autoimmune diseases, including rheumatoid arthritis, pemphigus, inflammatory bowel disease, multiple sclerosis, autoimmune hepatitis, atopic dermatitis, myasthenia gravis, neuromyelitis optica or Devic's disease, restrictive lung disease, and others. (Wikipedia)
Structure
Data?1563866106
Synonyms
ValueSource
6-ThioxanthylateGenerator
Chemical FormulaC10H13N4O8PS
Average Molecular Weight380.271
Monoisotopic Molecular Weight380.019170614
IUPAC Name{[(2S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanyl-9H-purin-9-yl)oxolan-2-yl](hydroxy)methyl}phosphonic acid
Traditional Name[(2S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylpurin-9-yl)oxolan-2-yl](hydroxy)methylphosphonic acid
CAS Registry NumberNot Available
SMILES
OC([C@H]1O[C@H](C(O)C1O)N1C=NC2=C1N=C(O)N=C2S)P(O)(O)=O
InChI Identifier
InChI=1S/C10H13N4O8PS/c15-3-4(16)8(22-5(3)9(17)23(19,20)21)14-1-11-2-6(14)12-10(18)13-7(2)24/h1,3-5,8-9,15-17H,(H2,19,20,21)(H2,12,13,18,24)/t3?,4?,5-,8+,9?/m0/s1
InChI KeyGRTRLPZIJODDLV-BQGLTYQTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleosides
Sub ClassNot Available
Direct ParentPurine nucleosides
Alternative Parents
Substituents
  • Purine nucleoside
  • Glycosyl compound
  • N-glycosyl compound
  • 6-thiopurine
  • Imidazopyrimidine
  • Purine
  • Hydroxypyrimidine
  • N-substituted imidazole
  • Pyrimidine
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Azole
  • Imidazole
  • Organophosphonic acid
  • Organophosphonic acid derivative
  • Secondary alcohol
  • 1,2-diol
  • Organoheterocyclic compound
  • Arylthiol
  • Oxacycle
  • Azacycle
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Organophosphorus compound
  • Organopnictogen compound
  • Organosulfur compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.23 g/LALOGPS
logP-0.91ALOGPS
logP-2.2ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.29ChemAxon
pKa (Strongest Basic)0.14ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area191.28 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity78.84 m³·mol⁻¹ChemAxon
Polarizability31.85 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+183.55231661259
DarkChem[M-H]-181.56331661259
DeepCCS[M+H]+170.21430932474
DeepCCS[M-H]-167.85630932474
DeepCCS[M-2H]-201.62630932474
DeepCCS[M+Na]+176.85330932474
AllCCS[M+H]+179.932859911
AllCCS[M+H-H2O]+177.232859911
AllCCS[M+NH4]+182.532859911
AllCCS[M+Na]+183.232859911
AllCCS[M-H]-172.832859911
AllCCS[M+Na-2H]-172.532859911
AllCCS[M+HCOO]-172.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Thioxanthylic acidOC([C@H]1O[C@H](C(O)C1O)N1C=NC2=C1N=C(O)N=C2S)P(O)(O)=O4288.4Standard polar33892256
6-Thioxanthylic acidOC([C@H]1O[C@H](C(O)C1O)N1C=NC2=C1N=C(O)N=C2S)P(O)(O)=O2111.2Standard non polar33892256
6-Thioxanthylic acidOC([C@H]1O[C@H](C(O)C1O)N1C=NC2=C1N=C(O)N=C2S)P(O)(O)=O3668.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Thioxanthylic acid,1TMS,isomer #1C[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O)P(=O)(O)O3728.0Semi standard non polar33892256
6-Thioxanthylic acid,1TMS,isomer #2C[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O)O)O[C@H]1N1C=NC2=C(S)N=C(O)N=C213721.1Semi standard non polar33892256
6-Thioxanthylic acid,1TMS,isomer #3C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O3729.0Semi standard non polar33892256
6-Thioxanthylic acid,1TMS,isomer #4C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O)C3O)C2=N13567.0Semi standard non polar33892256
6-Thioxanthylic acid,1TMS,isomer #5C[Si](C)(C)OP(=O)(O)C(O)[C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O3723.1Semi standard non polar33892256
6-Thioxanthylic acid,1TMS,isomer #6C[Si](C)(C)SC1=NC(O)=NC2=C1N=CN2[C@@H]1O[C@H](C(O)P(=O)(O)O)C(O)C1O3627.9Semi standard non polar33892256
6-Thioxanthylic acid,2TMS,isomer #1C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O)C3O)C2=N13579.3Semi standard non polar33892256
6-Thioxanthylic acid,2TMS,isomer #10C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N13579.4Semi standard non polar33892256
6-Thioxanthylic acid,2TMS,isomer #11C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O[Si](C)(C)C3702.6Semi standard non polar33892256
6-Thioxanthylic acid,2TMS,isomer #12C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O3558.4Semi standard non polar33892256
6-Thioxanthylic acid,2TMS,isomer #13C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N13580.8Semi standard non polar33892256
6-Thioxanthylic acid,2TMS,isomer #14C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O)C3O)C2=N13479.7Semi standard non polar33892256
6-Thioxanthylic acid,2TMS,isomer #15C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)[C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O3677.3Semi standard non polar33892256
6-Thioxanthylic acid,2TMS,isomer #16C[Si](C)(C)OP(=O)(O)C(O)[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)C(O)C1O3573.0Semi standard non polar33892256
6-Thioxanthylic acid,2TMS,isomer #2C[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C)P(=O)(O)O)O[C@H]1N1C=NC2=C(S)N=C(O)N=C213686.2Semi standard non polar33892256
6-Thioxanthylic acid,2TMS,isomer #3C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O3699.4Semi standard non polar33892256
6-Thioxanthylic acid,2TMS,isomer #4C[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O)P(=O)(O)O[Si](C)(C)C3703.3Semi standard non polar33892256
6-Thioxanthylic acid,2TMS,isomer #5C[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)C(O)C1O)P(=O)(O)O3554.3Semi standard non polar33892256
6-Thioxanthylic acid,2TMS,isomer #6C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O3677.1Semi standard non polar33892256
6-Thioxanthylic acid,2TMS,isomer #7C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N13565.1Semi standard non polar33892256
6-Thioxanthylic acid,2TMS,isomer #8C[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C213692.7Semi standard non polar33892256
6-Thioxanthylic acid,2TMS,isomer #9C[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O)O)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C213543.2Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #1C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N13515.2Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #10C[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C3636.0Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #11C[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)C(O)C1O)P(=O)(O)O[Si](C)(C)C3458.6Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #12C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13489.3Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #13C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O[Si](C)(C)C3603.9Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #14C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O3450.4Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #15C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13504.5Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #16C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N13369.9Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #17C[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C213606.7Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #18C[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C213436.3Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #19C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13514.0Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #2C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N13505.0Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #20C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N13383.0Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #21C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C3616.5Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #22C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O[Si](C)(C)C3452.3Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #23C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N13506.7Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #24C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N13398.0Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #25C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)C(O)C1O3454.8Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #3C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N13521.4Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #4C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O)C3O)C2=N13398.3Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #5C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O3622.0Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #6C[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C213621.9Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #7C[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C)P(=O)(O)O)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C213432.1Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #8C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C3634.5Semi standard non polar33892256
6-Thioxanthylic acid,3TMS,isomer #9C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O3443.4Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #1C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13464.5Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #10C[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C213570.3Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #11C[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C213362.1Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #12C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C3584.6Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #13C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C3378.7Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #14C[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)C(O)C1O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C3380.5Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #15C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13457.1Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #16C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13323.1Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #17C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C3568.1Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #18C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O[Si](C)(C)C3365.7Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #19C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13458.3Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #2C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13474.6Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #20C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13319.1Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #21C[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C213355.6Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #22C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13474.9Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #23C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13339.7Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #24C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C3378.1Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #25C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N13335.3Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #3C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N13333.0Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #4C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13462.2Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #5C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N13316.3Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #6C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N13479.9Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #7C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N13345.7Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #8C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C3575.1Semi standard non polar33892256
6-Thioxanthylic acid,4TMS,isomer #9C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O3373.2Semi standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #1C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13445.6Semi standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #1C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13260.7Standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #1C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N14090.9Standard polar33892256
6-Thioxanthylic acid,5TMS,isomer #10C[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C213327.7Semi standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #10C[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C213420.1Standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #10C[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C214058.5Standard polar33892256
6-Thioxanthylic acid,5TMS,isomer #11C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C3336.3Semi standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #11C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C3412.3Standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #11C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C4039.9Standard polar33892256
6-Thioxanthylic acid,5TMS,isomer #12C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13427.5Semi standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #12C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13291.4Standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #12C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N14091.6Standard polar33892256
6-Thioxanthylic acid,5TMS,isomer #13C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13318.2Semi standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #13C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13426.3Standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #13C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N14443.2Standard polar33892256
6-Thioxanthylic acid,5TMS,isomer #14C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C3322.2Semi standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #14C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C3427.7Standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #14C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C4150.6Standard polar33892256
6-Thioxanthylic acid,5TMS,isomer #15C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13310.0Semi standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #15C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13443.0Standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #15C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N14278.6Standard polar33892256
6-Thioxanthylic acid,5TMS,isomer #16C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13331.6Semi standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #16C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13440.9Standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #16C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N14255.8Standard polar33892256
6-Thioxanthylic acid,5TMS,isomer #2C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13310.7Semi standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #2C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13449.9Standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #2C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N14381.5Standard polar33892256
6-Thioxanthylic acid,5TMS,isomer #3C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13439.5Semi standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #3C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13274.9Standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #3C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N14042.3Standard polar33892256
6-Thioxanthylic acid,5TMS,isomer #4C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13334.0Semi standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #4C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13410.2Standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #4C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N14285.1Standard polar33892256
6-Thioxanthylic acid,5TMS,isomer #5C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13425.7Semi standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #5C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13292.1Standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #5C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N14045.7Standard polar33892256
6-Thioxanthylic acid,5TMS,isomer #6C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13322.1Semi standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #6C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13416.4Standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #6C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N14301.2Standard polar33892256
6-Thioxanthylic acid,5TMS,isomer #7C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N13332.5Semi standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #7C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N13446.9Standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #7C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N14201.6Standard polar33892256
6-Thioxanthylic acid,5TMS,isomer #8C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C3538.3Semi standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #8C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C3300.8Standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #8C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C3973.7Standard polar33892256
6-Thioxanthylic acid,5TMS,isomer #9C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C3331.1Semi standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #9C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C3399.1Standard non polar33892256
6-Thioxanthylic acid,5TMS,isomer #9C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C4167.3Standard polar33892256
6-Thioxanthylic acid,6TMS,isomer #1C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13396.8Semi standard non polar33892256
6-Thioxanthylic acid,6TMS,isomer #1C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13276.5Standard non polar33892256
6-Thioxanthylic acid,6TMS,isomer #1C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13944.4Standard polar33892256
6-Thioxanthylic acid,6TMS,isomer #2C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13313.6Semi standard non polar33892256
6-Thioxanthylic acid,6TMS,isomer #2C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13361.2Standard non polar33892256
6-Thioxanthylic acid,6TMS,isomer #2C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N14048.2Standard polar33892256
6-Thioxanthylic acid,6TMS,isomer #3C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13328.2Semi standard non polar33892256
6-Thioxanthylic acid,6TMS,isomer #3C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13377.5Standard non polar33892256
6-Thioxanthylic acid,6TMS,isomer #3C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13954.1Standard polar33892256
6-Thioxanthylic acid,6TMS,isomer #4C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13324.1Semi standard non polar33892256
6-Thioxanthylic acid,6TMS,isomer #4C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13386.3Standard non polar33892256
6-Thioxanthylic acid,6TMS,isomer #4C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13974.4Standard polar33892256
6-Thioxanthylic acid,6TMS,isomer #5C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C3317.3Semi standard non polar33892256
6-Thioxanthylic acid,6TMS,isomer #5C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C3370.8Standard non polar33892256
6-Thioxanthylic acid,6TMS,isomer #5C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C3858.5Standard polar33892256
6-Thioxanthylic acid,6TMS,isomer #6C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13304.4Semi standard non polar33892256
6-Thioxanthylic acid,6TMS,isomer #6C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13393.2Standard non polar33892256
6-Thioxanthylic acid,6TMS,isomer #6C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N14057.5Standard polar33892256
6-Thioxanthylic acid,7TMS,isomer #1C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13339.3Semi standard non polar33892256
6-Thioxanthylic acid,7TMS,isomer #1C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13336.9Standard non polar33892256
6-Thioxanthylic acid,7TMS,isomer #1C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13801.6Standard polar33892256
6-Thioxanthylic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O)P(=O)(O)O3994.9Semi standard non polar33892256
6-Thioxanthylic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O)O)O[C@H]1N1C=NC2=C(S)N=C(O)N=C213988.8Semi standard non polar33892256
6-Thioxanthylic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O4000.9Semi standard non polar33892256
6-Thioxanthylic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O)C3O)C2=N13845.2Semi standard non polar33892256
6-Thioxanthylic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)[C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O3978.8Semi standard non polar33892256
6-Thioxanthylic acid,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)SC1=NC(O)=NC2=C1N=CN2[C@@H]1O[C@H](C(O)P(=O)(O)O)C(O)C1O3888.1Semi standard non polar33892256
6-Thioxanthylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O)C(O)C3O)C2=N14021.1Semi standard non polar33892256
6-Thioxanthylic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N14018.0Semi standard non polar33892256
6-Thioxanthylic acid,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C4162.2Semi standard non polar33892256
6-Thioxanthylic acid,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O4025.6Semi standard non polar33892256
6-Thioxanthylic acid,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N14007.7Semi standard non polar33892256
6-Thioxanthylic acid,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O)C3O)C2=N13925.5Semi standard non polar33892256
6-Thioxanthylic acid,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)[C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O4142.8Semi standard non polar33892256
6-Thioxanthylic acid,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)C(O)C1O4040.3Semi standard non polar33892256
6-Thioxanthylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O)O[C@H]1N1C=NC2=C(S)N=C(O)N=C214156.9Semi standard non polar33892256
6-Thioxanthylic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O4164.6Semi standard non polar33892256
6-Thioxanthylic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O)P(=O)(O)O[Si](C)(C)C(C)(C)C4162.3Semi standard non polar33892256
6-Thioxanthylic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)C(O)C1O)P(=O)(O)O4034.0Semi standard non polar33892256
6-Thioxanthylic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O4159.6Semi standard non polar33892256
6-Thioxanthylic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N14007.9Semi standard non polar33892256
6-Thioxanthylic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C214153.5Semi standard non polar33892256
6-Thioxanthylic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O)O)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C214015.2Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N14083.0Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4221.3Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)C(O)C1O)P(=O)(O)O[Si](C)(C)C(C)(C)C4087.2Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N14058.7Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C4200.5Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O4053.7Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N14069.4Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N14008.0Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C214187.9Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C214072.7Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N14082.0Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N14073.5Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N14019.4Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4202.5Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C4090.8Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N14068.1Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N14031.7Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)C(O)C1O4086.7Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N14091.2Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O)C(O)C3O)C2=N14026.1Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O4199.5Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C214214.5Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C214073.8Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C4220.9Semi standard non polar33892256
6-Thioxanthylic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O4079.4Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N14147.7Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C214243.8Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C214132.3Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4249.6Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C4133.6Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)C(O)C1O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4144.1Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N14137.2Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N14093.4Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4226.2Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C4117.4Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N14151.0Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N14167.8Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N14135.8Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C214134.2Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N14163.4Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N14147.9Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4147.6Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N14127.4Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N14138.2Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N14167.5Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N14131.1Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N14170.2Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N14127.8Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C4250.1Semi standard non polar33892256
6-Thioxanthylic acid,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O4115.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Thioxanthylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-06ur-9543000000-71c840c7fbf8d13a6f3f2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Thioxanthylic acid GC-MS (4 TMS) - 70eV, Positivesplash10-0udr-4446359000-358b73be5cd30da52f672017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Thioxanthylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 10V, Positive-QTOFsplash10-014i-0904000000-aa60461d5c9379ab5ca22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 20V, Positive-QTOFsplash10-014i-1900000000-7d121df33661a66aa8892017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 40V, Positive-QTOFsplash10-066r-3900000000-e0e20b10dff70f4eb26b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 10V, Negative-QTOFsplash10-00or-3639000000-15644758cdc8421854992017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 20V, Negative-QTOFsplash10-015c-6901000000-2a02f2831f4ea80433a22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 40V, Negative-QTOFsplash10-014l-8900000000-02361f33fdd121043edf2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 10V, Positive-QTOFsplash10-00lr-0409000000-f0235dd7a3b01ca60b922021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 20V, Positive-QTOFsplash10-014i-0915000000-df8aa9c47c194467ee222021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 40V, Positive-QTOFsplash10-014r-1900000000-4a97c0a8e6afa5785aa92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 10V, Negative-QTOFsplash10-004i-0019000000-f6664803e2a9eb7f04fe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 20V, Negative-QTOFsplash10-02di-6649000000-fdaa73bd6d18afb45c402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 40V, Negative-QTOFsplash10-02w9-7913000000-534da5f27cb9e74095ed2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131769952
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available