CID 3011007

Schembl9417190

Structural Information

Molecular Formula
C9H14N5O6P
SMILES
C1=NC(=C2C(=N1)N(C=N2)OCC(CO)OCP(=O)(O)O)N
InChI
InChI=1S/C9H14N5O6P/c10-8-7-9(12-3-11-8)14(4-13-7)20-2-6(1-15)19-5-21(16,17)18/h3-4,6,15H,1-2,5H2,(H2,10,11,12)(H2,16,17,18)
InChIKey
WIABGMGUGKZAFG-UHFFFAOYSA-N
Compound name
[1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

319.06818 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.07546 166.8
[M+Na]+ 342.05740 173.6
[M-H]- 318.06090 161.5
[M+NH4]+ 337.10200 176.0
[M+K]+ 358.03134 172.3
[M+H-H2O]+ 302.06544 156.3
[M+HCOO]- 364.06638 187.3
[M+CH3COO]- 378.08203 199.9
[M+Na-2H]- 340.04285 169.9
[M]+ 319.06763 170.1
[M]- 319.06873 170.1
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