Metabolite 6-thioxanthylic acid

Name

6-thioxanthylic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 380.271
Monoisotopic: 380.019170614

Chemical Formula

C₁₀H₁₃N₄O₈PS

InChI Key

GRTRLPZIJODDLV-BQGLTYQTSA-N

InChI

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

IUPAC Name

{[(2S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanyl-9H-purin-9-yl)oxolan-2-yl](hydroxy)methyl}phosphonic acid

SMILES

OC([C@H]1O[C@H](C(O)C1O)N1C=NC2=C1N=C(O)N=C2S)P(O)(O)=O

Reactions

Azathioprine

6-Mercaptopurine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-06ur-9543000000-71c840c7fbf8d13a6f3f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0009000000-8918be4635c8be1b9450
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0019000000-daa99b567dcfb31f1679
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0923000000-c63c4da734d664e90ea3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-9003000000-36335955a2c18ef1d9e2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-0911000000-338ccab8ae43f62e4a43
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03e9-7912000000-b8a0ecabd6534a9f1d01

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	191.4949377	predicted	DarkChem Lite v0.1.0
[M-H]-	167.85587	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.3689377	predicted	DarkChem Lite v0.1.0
[M+H]+	170.21387	predicted	DeepCCS 1.0 (2019)
[M+Na]+	189.3471377	predicted	DarkChem Lite v0.1.0
[M+Na]+	176.8532	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060792
ChemSpider: 35031788

Predicted Properties

Property	Value	Source
Water Solubility	3.23 mg/mL	ALOGPS
logP	-0.91	ALOGPS
logP	-2.2	Chemaxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.29	Chemaxon
pKa (Strongest Basic)	0.14	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	191.28 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	78.84 m³·mol^-1	Chemaxon
Polarizability	31.82 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 6-thioxanthylic acid

Structure for 6-thioxanthylic acid

Collision Cross Sections (CCS)