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]+ 298.085616 164.1
[M+Na]+ 320.067558 175.2
[M-H]- 296.071064 166.5
[M+NH4]+ 315.112163 178.3
[M+K]+ 336.041498 171.6
[M+H-H2O]+ 280.075600 158.7
[M+HCOO]- 342.076541 176.0
[M+CH3COO]- 356.092191 175.4
[M+Na-2H]- 318.053006 163.0
[M]+ 297.07779142 168.7
[M]- 297.07888858 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

literature stripe

Patent stripe

patents stripe