CID 476081

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

Structural Information

Molecular Formula
C12H21N6O4P
SMILES
CC(C)CNC1=C2C(=NC(=N1)N)N(C=N2)CCOCP(=O)(O)O
InChI
InChI=1S/C12H21N6O4P/c1-8(2)5-14-10-9-11(17-12(13)16-10)18(6-15-9)3-4-22-7-23(19,20)21/h6,8H,3-5,7H2,1-2H3,(H2,19,20,21)(H3,13,14,16,17)
InChIKey
DNBVHNKUOORGKS-UHFFFAOYSA-N
Compound name
2-[2-amino-6-(2-methylpropylamino)purin-9-yl]ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.1362 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.14348 179.7
[M+Na]+ 367.12542 186.2
[M-H]- 343.12892 175.8
[M+NH4]+ 362.17002 188.9
[M+K]+ 383.09936 183.8
[M+H-H2O]+ 327.13346 168.7
[M+HCOO]- 389.13440 201.4
[M+CH3COO]- 403.15005 213.0
[M+Na-2H]- 365.11087 181.3
[M]+ 344.13565 182.8
[M]- 344.13675 182.8
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.