CID 3001862

Phosphonic acid, ((2-(2-amino-1,6-dihydro-6-thioxo-9h-purin-9-yl)ethoxy)methyl)-

Structural Information

Molecular Formula
C8H12N5O4PS
SMILES
C1=NC2=C(N1CCOCP(=O)(O)O)NC(=NC2=S)N
InChI
InChI=1S/C8H12N5O4PS/c9-8-11-6-5(7(19)12-8)10-3-13(6)1-2-17-4-18(14,15)16/h3H,1-2,4H2,(H2,14,15,16)(H3,9,11,12,19)
InChIKey
DUAQCQILKRJEKZ-UHFFFAOYSA-N
Compound name
2-(2-amino-6-sulfanylidene-3H-purin-9-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

305.03476 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.04204 162.8
[M+Na]+ 328.02398 172.4
[M-H]- 304.02748 157.9
[M+NH4]+ 323.06858 173.9
[M+K]+ 343.99792 167.6
[M+H-H2O]+ 288.03202 153.7
[M+HCOO]- 350.03296 180.0
[M+CH3COO]- 364.04861 195.6
[M+Na-2H]- 326.00943 163.7
[M]+ 305.03421 165.4
[M]- 305.03531 165.4
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.