CID 476088

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

Structural Information

Molecular Formula
C15H19N6O4P
SMILES
C1=CC=C(C=C1)CNC2=C3C(=NC(=N2)N)N(C=N3)CCOCP(=O)(O)O
InChI
InChI=1S/C15H19N6O4P/c16-15-19-13(17-8-11-4-2-1-3-5-11)12-14(20-15)21(9-18-12)6-7-25-10-26(22,23)24/h1-5,9H,6-8,10H2,(H2,22,23,24)(H3,16,17,19,20)
InChIKey
IGLMUAZFFCUULQ-UHFFFAOYSA-N
Compound name
2-[2-amino-6-(benzylamino)purin-9-yl]ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.12054 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.12782 184.6
[M+Na]+ 401.10976 191.1
[M-H]- 377.11326 183.8
[M+NH4]+ 396.15436 191.8
[M+K]+ 417.08370 186.9
[M+H-H2O]+ 361.11780 172.2
[M+HCOO]- 423.11874 207.4
[M+CH3COO]- 437.13439 217.1
[M+Na-2H]- 399.09521 188.3
[M]+ 378.11999 186.6
[M]- 378.12109 186.6
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.