CID 135509131

Chembl473929

Structural Information

Molecular Formula
C12H16N4O3S
SMILES
CSC[C@@H]1[C@H]([C@H]([C@@H](N1)C2=CNC3=C2N=CNC3=O)O)O
InChI
InChI=1S/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/t6-,8+,10-,11+/m1/s1
InChIKey
CEGIKIXYDFDYDN-RXDXJJGDSA-N
Compound name
7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

3
Patents

296.0943 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10158 166.1
[M+Na]+ 319.08352 176.6
[M-H]- 295.08702 164.0
[M+NH4]+ 314.12812 178.8
[M+K]+ 335.05746 169.3
[M+H-H2O]+ 279.09156 160.5
[M+HCOO]- 341.09250 174.5
[M+CH3COO]- 355.10815 175.3
[M+Na-2H]- 317.06897 163.4
[M]+ 296.09375 165.1
[M]- 296.09485 165.1
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