CID 3001759

4,6-diamino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide

Structural Information

Molecular Formula
C10H14N6O2S
SMILES
C1=NC(=C2C(=C(N(C2=N1)COCCO)N)C(=S)N)N
InChI
InChI=1S/C10H14N6O2S/c11-7-5-6(9(13)19)8(12)16(4-18-2-1-17)10(5)15-3-14-7/h3,17H,1-2,4,12H2,(H2,13,19)(H2,11,14,15)
InChIKey
OMWSRKRRYOIPDI-UHFFFAOYSA-N
Compound name
4,6-diamino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.0899 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09718 159.2
[M+Na]+ 305.07912 169.1
[M-H]- 281.08262 158.6
[M+NH4]+ 300.12372 172.9
[M+K]+ 321.05306 163.8
[M+H-H2O]+ 265.08716 151.8
[M+HCOO]- 327.08810 175.6
[M+CH3COO]- 341.10375 203.8
[M+Na-2H]- 303.06457 160.5
[M]+ 282.08935 160.5
[M]- 282.09045 160.5
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.