CID 512131

(2r,3s,4r,5r)-2-(hydroxymethyl)-5-(4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C12H15N3O4S
SMILES
CSC1=NC=NC2=C1C=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H15N3O4S/c1-20-11-6-2-3-15(10(6)13-5-14-11)12-9(18)8(17)7(4-16)19-12/h2-3,5,7-9,12,16-18H,4H2,1H3/t7-,8-,9-,12-/m1/s1
InChIKey
ULAFTYMEZPGDOI-MFYTUXHUSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

297.07834 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.08562 164.1
[M+Na]+ 320.06756 175.2
[M-H]- 296.07106 166.5
[M+NH4]+ 315.11216 178.3
[M+K]+ 336.04150 171.6
[M+H-H2O]+ 280.07560 158.7
[M+HCOO]- 342.07654 176.0
[M+CH3COO]- 356.09219 175.4
[M+Na-2H]- 318.05301 163.0
[M]+ 297.07779 168.7
[M]- 297.07889 168.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.