CID 5271678

2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid

Structural Information

Molecular Formula
C11H15N6O4P
SMILES
C#CCNC1=C2C(=NC(=N1)N)N(C=N2)CCOCP(=O)(O)O
InChI
InChI=1S/C11H15N6O4P/c1-2-3-13-9-8-10(16-11(12)15-9)17(6-14-8)4-5-21-7-22(18,19)20/h1,6H,3-5,7H2,(H2,18,19,20)(H3,12,13,15,16)
InChIKey
YCXSWGHBLJGPFE-UHFFFAOYSA-N
Compound name
2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.08923 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09651 167.2
[M+Na]+ 349.07845 175.2
[M-H]- 325.08195 160.7
[M+NH4]+ 344.12305 174.8
[M+K]+ 365.05239 172.0
[M+H-H2O]+ 309.08649 149.8
[M+HCOO]- 371.08743 183.6
[M+CH3COO]- 385.10308 212.9
[M+Na-2H]- 347.06390 168.9
[M]+ 326.08868 163.3
[M]- 326.08978 163.3
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.