CID 3001760

4,6-diamino-7-[(1,3-dihydroxy-2-propoxy)methyl]pyrrolo[2,3-d]-pyrimidine-5-thiocarboxamide

Structural Information

Molecular Formula
C11H16N6O3S
SMILES
C1=NC(=C2C(=C(N(C2=N1)COC(CO)CO)N)C(=S)N)N
InChI
InChI=1S/C11H16N6O3S/c12-8-6-7(10(14)21)9(13)17(11(6)16-3-15-8)4-20-5(1-18)2-19/h3,5,18-19H,1-2,4,13H2,(H2,14,21)(H2,12,15,16)
InChIKey
AADNNHYPNMDMAA-UHFFFAOYSA-N
Compound name
4,6-diamino-7-(1,3-dihydroxypropan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.10046 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10774 166.1
[M+Na]+ 335.08968 174.4
[M-H]- 311.09318 164.1
[M+NH4]+ 330.13428 177.7
[M+K]+ 351.06362 169.5
[M+H-H2O]+ 295.09772 158.9
[M+HCOO]- 357.09866 179.9
[M+CH3COO]- 371.11431 208.0
[M+Na-2H]- 333.07513 165.9
[M]+ 312.09991 166.8
[M]- 312.10101 166.8
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.