CID 135446923

Schembl9417201

Structural Information

Molecular Formula
C9H14N5O7P
SMILES
C1=NC2=C(N1OCC(CO)OCP(=O)(O)O)N=C(NC2=O)N
InChI
InChI=1S/C9H14N5O7P/c10-9-12-7-6(8(16)13-9)11-3-14(7)21-2-5(1-15)20-4-22(17,18)19/h3,5,15H,1-2,4H2,(H2,17,18,19)(H3,10,12,13,16)
InChIKey
ZSDUKMFBLFYWOU-UHFFFAOYSA-N
Compound name
[1-[(2-amino-6-oxo-1H-purin-9-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

335.06308 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.07036 169.2
[M+Na]+ 358.05230 176.4
[M-H]- 334.05580 163.1
[M+NH4]+ 353.09690 177.2
[M+K]+ 374.02624 174.5
[M+H-H2O]+ 318.06034 159.2
[M+HCOO]- 380.06128 188.4
[M+CH3COO]- 394.07693 201.0
[M+Na-2H]- 356.03775 171.5
[M]+ 335.06253 171.7
[M]- 335.06363 171.7
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

patents stripe