Metabolite 6-methylthioinosine triphosphate

Name

6-methylthioinosine triphosphate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 538.25
Monoisotopic: 537.972568791

Chemical Formula

C₁₁H₁₇N₄O₁₃P₃S

InChI Key

VQCHMLWEYVTXPW-IOSLPCCCSA-N

InChI

InChI=1S/C11H17N4O13P3S/c1-32-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(26-11)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H,21,22)(H,23,24)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1

IUPAC Name

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

SMILES

CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

Reactions

Azathioprine

6-Mercaptopurine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000090000-19b56f727b4d3ae68ac4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-3000290000-16606983e115b159fec2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0040-0069350000-d377654702558113296a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a70-5100920000-78d446996bc959b01a6b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0193000000-6b21cfdd3a3b63db934c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-9211640000-e0cd44405c4cfede36bc

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	172.26329	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.06047	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.90971	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.06 mg/mL	ALOGPS
logP	-0.65	ALOGPS
logP	-4	Chemaxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.89	Chemaxon
pKa (Strongest Basic)	3.61	Chemaxon
Physiological Charge	-4	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	253.11 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	103.87 m³·mol^-1	Chemaxon
Polarizability	42.84 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-methylthioinosine triphosphate

Structure for 6-methylthioinosine triphosphate

Collision Cross Sections (CCS)