CID 135524536

Chembl62896

Structural Information

Molecular Formula
C10H16N5O5P
SMILES
CCOP(=O)(COCCN1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C10H16N5O5P/c1-2-20-21(17,18)6-19-4-3-15-5-12-7-8(15)13-10(11)14-9(7)16/h5H,2-4,6H2,1H3,(H,17,18)(H3,11,13,14,16)
InChIKey
PERFIQYTXCWMBE-UHFFFAOYSA-N
Compound name
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-ethoxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

317.0889 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09618 169.8
[M+Na]+ 340.07812 178.5
[M-H]- 316.08162 165.9
[M+NH4]+ 335.12272 180.2
[M+K]+ 356.05206 175.7
[M+H-H2O]+ 300.08616 159.2
[M+HCOO]- 362.08710 192.3
[M+CH3COO]- 376.10275 202.4
[M+Na-2H]- 338.06357 172.7
[M]+ 317.08835 174.2
[M]- 317.08945 174.2
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