Metabolite Methyl-thioguanosine monophosphate

Name

Methyl-thioguanosine monophosphate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 395.329
Monoisotopic: 395.066455157

Chemical Formula

C₁₁H₁₈N₅O₇PS

InChI Key

VLFVFMNOAJKLEN-AFPKLJJXSA-N

InChI

InChI=1S/C11H18N5O7PS/c1-25-9-5-8(14-11(12)15-9)16(3-13-5)10-7(18)6(17)4(23-10)2-22-24(19,20)21/h3-4,6-7,9-10,17-18H,2H2,1H3,(H3,12,14,15)(H2,19,20,21)/t4-,6-,7-,9?,10-/m1/s1

IUPAC Name

{[(2R,3S,4R,5R)-5-[2-amino-6-(methylsulfanyl)-6,9-dihydro-3H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

SMILES

CSC1N=C(N)NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03dj-5921000000-fa41819634891eb0632a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000t-0409000000-3bee91ebdfdcf26ad37f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-9008000000-c1473bcafdacc0346983
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-e1b1f3244ffc4dd6c850
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9001000000-5f5a6267277305e41ba5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0901000000-4269e6835285f976db30
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0059-9515000000-398179822eca903d1454

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	169.62553	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.0211	predicted	DeepCCS 1.0 (2019)
[M+Na]+	179.23216	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 59695375

Predicted Properties

Property	Value	Source
Water Solubility	3.66 mg/mL	ALOGPS
logP	-1.4	ALOGPS
logP	-2.2	Chemaxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.22	Chemaxon
pKa (Strongest Basic)	8.08	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	184.68 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	86.36 m³·mol^-1	Chemaxon
Polarizability	35.26 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 Methyl-thioguanosine monophosphate

Structure for Methyl-thioguanosine monophosphate

Collision Cross Sections (CCS)