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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.