CID 476083

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

Structural Information

Molecular Formula
C13H21N6O4P
SMILES
C1CCC(C1)NC2=C3C(=NC(=N2)N)N(C=N3)CCOCP(=O)(O)O
InChI
InChI=1S/C13H21N6O4P/c14-13-17-11(16-9-3-1-2-4-9)10-12(18-13)19(7-15-10)5-6-23-8-24(20,21)22/h7,9H,1-6,8H2,(H2,20,21,22)(H3,14,16,17,18)
InChIKey
NDMTWZVATOZENB-UHFFFAOYSA-N
Compound name
2-[2-amino-6-(cyclopentylamino)purin-9-yl]ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.1362 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.14348 176.3
[M+Na]+ 379.12542 181.4
[M-H]- 355.12892 175.4
[M+NH4]+ 374.17002 186.2
[M+K]+ 395.09936 178.8
[M+H-H2O]+ 339.13346 165.0
[M+HCOO]- 401.13440 198.0
[M+CH3COO]- 415.15005 211.9
[M+Na-2H]- 377.11087 176.9
[M]+ 356.13565 175.9
[M]- 356.13675 175.9
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.