CID 5481472

[(1r)-2-(2-amino-6-anilino-7h-purin-9-yl)-1-methyl-ethoxy]methylphosphonic acid

Structural Information

Molecular Formula
C15H20N6O4P
SMILES
C[C@H](C[N+]1=CNC2=C(N=C(N=C21)N)NC3=CC=CC=C3)OCP(=O)(O)O
InChI
InChI=1S/C15H19N6O4P/c1-10(25-9-26(22,23)24)7-21-8-17-12-13(19-15(16)20-14(12)21)18-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H5,16,18,19,20,22,23,24)/p+1/t10-/m1/s1
InChIKey
GDJZWQDAKCHBEQ-SNVBAGLBSA-O
Compound name
[(2R)-1-(2-amino-6-anilino-7H-purin-9-ium-9-yl)propan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.12836 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.13564 183.6
[M+Na]+ 402.11758 188.9
[M-H]- 378.12108 182.1
[M+NH4]+ 397.16218 189.7
[M+K]+ 418.09152 179.1
[M+H-H2O]+ 362.12562 174.5
[M+HCOO]- 424.12656 203.7
[M+CH3COO]- 438.14221 208.3
[M+Na-2H]- 400.10303 189.6
[M]+ 379.12781 181.9
[M]- 379.12891 181.9
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.