CID 3006458

Chembl300485

Structural Information

Molecular Formula
C11H15N5O3S
SMILES
C1=C(C2=C(N=CN=C2N1COC(CO)CO)N)C(=S)N
InChI
InChI=1S/C11H15N5O3S/c12-9-8-7(10(13)20)1-16(11(8)15-4-14-9)5-19-6(2-17)3-18/h1,4,6,17-18H,2-3,5H2,(H2,13,20)(H2,12,14,15)
InChIKey
PVGGIZOJKHNAAL-UHFFFAOYSA-N
Compound name
4-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

297.08957 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.09685 163.2
[M+Na]+ 320.07879 171.7
[M-H]- 296.08229 161.4
[M+NH4]+ 315.12339 175.8
[M+K]+ 336.05273 167.0
[M+H-H2O]+ 280.08683 156.1
[M+HCOO]- 342.08777 176.8
[M+CH3COO]- 356.10342 201.5
[M+Na-2H]- 318.06424 163.8
[M]+ 297.08902 165.2
[M]- 297.09012 165.2
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

patents stripe