Metabolite 6-thioinosine triphosphate

Name

6-thioinosine triphosphate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 524.231
Monoisotopic: 523.956916812

Chemical Formula

C₁₀H₁₅N₄O₁₃P₃S

InChI Key

GQNRDWAOABGWGP-KQYNXXCUSA-N

InChI

InChI=1S/C10H15N4O13P3S/c15-6-4(1-24-29(20,21)27-30(22,23)26-28(17,18)19)25-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)31/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,22,23)(H,11,12,31)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1

IUPAC Name

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

SMILES

O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2S

Reactions

Azathioprine

6-Mercaptopurine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a6s-9756120000-b41afea0de6ee35d5555
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0000090000-50f1e355a6e56e4ced11
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0000290000-2d997ee65b1968b304be
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0g4i-0237490000-de52e3f21300401f2466
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0r99-2103950000-db2843fa796a5b03f8c6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gbc-0798510000-666cfc14ace2a2b64b13
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9501410000-2621b0aca9ed1ddc9823

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	221.0840129	predicted	DarkChem Lite v0.1.0
[M-H]-	226.8473129	predicted	DarkChem Lite v0.1.0
[M-H]-	164.53297	predicted	DeepCCS 1.0 (2019)
[M+H]+	220.3711129	predicted	DarkChem Lite v0.1.0
[M+H]+	227.9056129	predicted	DarkChem Lite v0.1.0
[M+H]+	166.42839	predicted	DeepCCS 1.0 (2019)
[M+Na]+	221.6208129	predicted	DarkChem Lite v0.1.0
[M+Na]+	229.8160129	predicted	DarkChem Lite v0.1.0
[M+Na]+	172.67323	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060411
KEGG Compound: C16617
ChemSpider: 2300827
ChEBI: 80611
ChEMBL: CHEMBL4583478
ZINC: ZINC000030731261

Predicted Properties

Property	Value	Source
Water Solubility	3.87 mg/mL	ALOGPS
logP	-0.25	ALOGPS
logP	-2.4	Chemaxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.93	Chemaxon
pKa (Strongest Basic)	-0.23	Chemaxon
Physiological Charge	-4	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	253.11 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	99.12 m³·mol^-1	Chemaxon
Polarizability	40.82 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	Yes	Chemaxon

Metabolite 6-thioinosine triphosphate

Structure for 6-thioinosine triphosphate

Collision Cross Sections (CCS)