CID 3081384

6-thioxanthine 5'-monophosphate

Structural Information

Molecular Formula
C10H13N4O8PS
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=S
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
InChIKey
WMRIOGFRJLQENF-UUOKFMHZSA-N
Compound name
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

117
Patents

380.01917 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.02645 180.4
[M+Na]+ 403.00839 186.6
[M+NH4]+ 398.05299 180.8
[M+K]+ 418.98233 190.4
[M-H]- 379.01189 175.9
[M+Na-2H]- 400.99384 177.2
[M]+ 380.01862 179.5
[M]- 380.01972 179.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe