CID 5272629

Schembl9417147

Structural Information

Molecular Formula
C9H15N6O6P
SMILES
C1=NC2=C(N=C(N=C2N1OCC(CO)OCP(=O)(O)O)N)N
InChI
InChI=1S/C9H15N6O6P/c10-7-6-8(14-9(11)13-7)15(3-12-6)21-2-5(1-16)20-4-22(17,18)19/h3,5,16H,1-2,4H2,(H2,17,18,19)(H4,10,11,13,14)
InChIKey
DVCODLNUHZMETC-UHFFFAOYSA-N
Compound name
[1-(2,6-diaminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

334.07907 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.08635 169.4
[M+Na]+ 357.06829 176.1
[M-H]- 333.07179 164.3
[M+NH4]+ 352.11289 177.7
[M+K]+ 373.04223 174.8
[M+H-H2O]+ 317.07633 159.0
[M+HCOO]- 379.07727 190.3
[M+CH3COO]- 393.09292 206.5
[M+Na-2H]- 355.05374 171.8
[M]+ 334.07852 171.4
[M]- 334.07962 171.4
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.