CID 452495

127945-95-3

Structural Information

Molecular Formula
C12H17N5O3S
SMILES
CSC1=C(C2=C(N=CN=C2N1C[C@H](CCO)O)N)C(=O)N
InChI
InChI=1S/C12H17N5O3S/c1-21-12-8(10(14)20)7-9(13)15-5-16-11(7)17(12)4-6(19)2-3-18/h5-6,18-19H,2-4H2,1H3,(H2,14,20)(H2,13,15,16)/t6-/m0/s1
InChIKey
XLYCXJBVTVJBDO-LURJTMIESA-N
Compound name
4-amino-7-[(2S)-2,4-dihydroxybutyl]-6-methylsulfanylpyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.10522 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.11250 168.6
[M+Na]+ 334.09444 177.4
[M-H]- 310.09794 166.9
[M+NH4]+ 329.13904 180.8
[M+K]+ 350.06838 172.5
[M+H-H2O]+ 294.10248 161.5
[M+HCOO]- 356.10342 181.7
[M+CH3COO]- 370.11907 205.8
[M+Na-2H]- 332.07989 167.8
[M]+ 311.10467 171.3
[M]- 311.10577 171.3
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.