Metabolite 6-Thiosine 5'-monophosphate

Name

6-Thiosine 5'-monophosphate

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

WMRIOGFRJLQENF-UUOKFMHZSA-N

InChI

InChI=1S/C10H13N4O8PS/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-2-11-4-7(14)12-10(17)13-8(4)24/h2-3,5-6,9,15-16H,1H2,(H2,18,19,20)(H2,12,13,17,24)/t3-,5-,6-,9-/m1/s1

IUPAC Name

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

SMILES

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

Reactions

Azathioprine

6-Mercaptopurine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-01ot-9523000000-dffd65f6f9b3f395e35c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0209000000-7a48d9a738d9ed13eb20
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002b-9005000000-916818ef6f456aca9f1d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0942000000-6177844d6b52545cfdfe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-c47fda1609169ecd31ba
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9300000000-27b13be7a0bd20a5ffa9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-3f5849bbdcefae0d76e4

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	196.0267377	predicted	DarkChem Lite v0.1.0
[M-H]-	193.5115377	predicted	DarkChem Lite v0.1.0
[M-H]-	196.0267377	predicted	DarkChem Lite v0.1.0
[M-H]-	193.5115377	predicted	DarkChem Lite v0.1.0
[M-H]-	160.29951	predicted	DeepCCS 1.0 (2019)
[M-H]-	160.29951	predicted	DeepCCS 1.0 (2019)
[M+H]+	196.3324377	predicted	DarkChem Lite v0.1.0
[M+H]+	193.0297377	predicted	DarkChem Lite v0.1.0
[M+H]+	196.3324377	predicted	DarkChem Lite v0.1.0
[M+H]+	193.0297377	predicted	DarkChem Lite v0.1.0
[M+H]+	162.69507	predicted	DeepCCS 1.0 (2019)
[M+H]+	162.69507	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.2924377	predicted	DarkChem Lite v0.1.0
[M+Na]+	192.7063377	predicted	DarkChem Lite v0.1.0
[M+Na]+	195.2924377	predicted	DarkChem Lite v0.1.0
[M+Na]+	192.7063377	predicted	DarkChem Lite v0.1.0
[M+Na]+	168.72253	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.72253	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060418
KEGG Compound: C16618
ChemSpider: 2339000
ChEBI: 80612

Predicted Properties

Property	Value	Source
Water Solubility	2.58 mg/mL	ALOGPS
logP	-0.59	ALOGPS
logP	-1.2	Chemaxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.27	Chemaxon
pKa (Strongest Basic)	0.18	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	180.28 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	79.3 m³·mol^-1	Chemaxon
Polarizability	32.6 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 6-Thiosine 5'-monophosphate

Structure for 6-Thiosine 5'-monophosphate

Collision Cross Sections (CCS)