Metabolite Methyl-thioinosine 5'-monophospate

Name

Methyl-thioinosine 5'-monophospate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 378.298
Monoisotopic: 378.039906056

Chemical Formula

C₁₁H₁₅N₄O₇PS

InChI Key

BMYFUCYXRGTQQL-IOSLPCCCSA-N

InChI

InChI=1S/C11H15N4O7PS/c1-24-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(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}phosphonic acid

SMILES

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

Reactions

Mercaptopurine

6-Thioinosine 5'-monophosphate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-06r2-9522000000-aa3c684c39871b1418eb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0059-0049000000-6924599040701777a829
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9004000000-16bc2cc4d80c2be596cf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0910000000-00d668f4aa50e3cae30a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-1772195cc10cedcf0303
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9321000000-f40397c8110b4ab094ba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-0332a9e33526cab78c30

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	200.5056019	predicted	DarkChem Lite v0.1.0
[M-H]-	164.1103	predicted	DeepCCS 1.0 (2019)
[M+H]+	199.7589019	predicted	DarkChem Lite v0.1.0
[M+H]+	166.50587	predicted	DeepCCS 1.0 (2019)
[M+Na]+	199.8167019	predicted	DarkChem Lite v0.1.0
[M+Na]+	173.4309	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060414
KEGG Compound: C16615
ChemSpider: 8266575
ChEBI: 80609
ZINC: ZINC000013543089

Predicted Properties

Property	Value	Source
Water Solubility	2.72 mg/mL	ALOGPS
logP	-2	ALOGPS
logP	-2.8	Chemaxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.22	Chemaxon
pKa (Strongest Basic)	3.32	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	160.05 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	82.13 m³·mol^-1	Chemaxon
Polarizability	33.61 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Methyl-thioinosine 5'-monophospate

Structure for Methyl-thioinosine 5'-monophospate

Collision Cross Sections (CCS)