CID 135538717

7-cn-8-mes-7-(2,4-diohbu)-7-deazag

Structural Information

Molecular Formula
C12H15N5O3S
SMILES
CSC1=C(C2=C(N1C[C@H](CCO)O)N=C(NC2=O)N)C#N
InChI
InChI=1S/C12H15N5O3S/c1-21-11-7(4-13)8-9(15-12(14)16-10(8)20)17(11)5-6(19)2-3-18/h6,18-19H,2-3,5H2,1H3,(H3,14,15,16,20)/t6-/m0/s1
InChIKey
OXAHZVDNEHRIAG-LURJTMIESA-N
Compound name
2-amino-7-[(2S)-2,4-dihydroxybutyl]-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.08957 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.09685 171.7
[M+Na]+ 332.07879 182.7
[M-H]- 308.08229 168.8
[M+NH4]+ 327.12339 182.4
[M+K]+ 348.05273 177.6
[M+H-H2O]+ 292.08683 158.2
[M+HCOO]- 354.08777 180.5
[M+CH3COO]- 368.10342 210.7
[M+Na-2H]- 330.06424 170.5
[M]+ 309.08902 169.2
[M]- 309.09012 169.2
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

No patent data available for this compound.