CID 452481

127945-86-2

Structural Information

Molecular Formula
C12H15N5O3S
SMILES
CSC1=C(C2=C(N=CN=C2N1COC(CO)CO)N)C#N
InChI
InChI=1S/C12H15N5O3S/c1-21-12-8(2-13)9-10(14)15-5-16-11(9)17(12)6-20-7(3-18)4-19/h5,7,18-19H,3-4,6H2,1H3,(H2,14,15,16)
InChIKey
UVWCAXPTMMSDLT-UHFFFAOYSA-N
Compound name
4-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-6-methylsulfanylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

309.08957 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.09685 168.8
[M+Na]+ 332.07879 179.3
[M-H]- 308.08229 166.7
[M+NH4]+ 327.12339 180.0
[M+K]+ 348.05273 175.3
[M+H-H2O]+ 292.08683 154.7
[M+HCOO]- 354.08777 179.0
[M+CH3COO]- 368.10342 212.0
[M+Na-2H]- 330.06424 168.9
[M]+ 309.08902 168.2
[M]- 309.09012 168.2
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.