CID 135538705

127945-63-5

Structural Information

Molecular Formula
C12H17N5O5S
SMILES
CSC1=C(C2=C(N1COC(CO)CO)N=C(NC2=O)N)C(=O)N
InChI
InChI=1S/C12H17N5O5S/c1-23-11-6(8(13)20)7-9(15-12(14)16-10(7)21)17(11)4-22-5(2-18)3-19/h5,18-19H,2-4H2,1H3,(H2,13,20)(H3,14,15,16,21)
InChIKey
OGTQCEVFXKHHOI-UHFFFAOYSA-N
Compound name
2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

343.09503 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.10231 173.7
[M+Na]+ 366.08425 182.2
[M-H]- 342.08775 170.9
[M+NH4]+ 361.12885 183.7
[M+K]+ 382.05819 177.4
[M+H-H2O]+ 326.09229 166.8
[M+HCOO]- 388.09323 185.7
[M+CH3COO]- 402.10888 209.3
[M+Na-2H]- 364.06970 172.4
[M]+ 343.09448 177.0
[M]- 343.09558 177.0
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.