CID 135538715

127945-66-8

Structural Information

Molecular Formula
C12H17N5O4S
SMILES
CSC1=C(C2=C(N1C[C@H](CCO)O)N=C(NC2=O)N)C(=O)N
InChI
InChI=1S/C12H17N5O4S/c1-22-11-6(8(13)20)7-9(15-12(14)16-10(7)21)17(11)4-5(19)2-3-18/h5,18-19H,2-4H2,1H3,(H2,13,20)(H3,14,15,16,21)/t5-/m0/s1
InChIKey
GOMZOYDPIFBHKL-YFKPBYRVSA-N
Compound name
2-amino-7-[(2S)-2,4-dihydroxybutyl]-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.10013 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.10741 171.7
[M+Na]+ 350.08935 180.7
[M-H]- 326.09285 169.0
[M+NH4]+ 345.13395 182.6
[M+K]+ 366.06329 175.2
[M+H-H2O]+ 310.09739 165.1
[M+HCOO]- 372.09833 183.5
[M+CH3COO]- 386.11398 206.9
[M+Na-2H]- 348.07480 170.0
[M]+ 327.09958 173.7
[M]- 327.10068 173.7
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

No patent data available for this compound.