CID 476090

N6-phenyl-9-(2-phosphonylmethoxyethyl)-2,6-diaminopurine

Structural Information

Molecular Formula
C14H17N6O4P
SMILES
C1=CC=C(C=C1)NC2=C3C(=NC(=N2)N)N(C=N3)CCOCP(=O)(O)O
InChI
InChI=1S/C14H17N6O4P/c15-14-18-12(17-10-4-2-1-3-5-10)11-13(19-14)20(8-16-11)6-7-24-9-25(21,22)23/h1-5,8H,6-7,9H2,(H2,21,22,23)(H3,15,17,18,19)
InChIKey
ZCVSPTCFBRXKDS-UHFFFAOYSA-N
Compound name
2-(2-amino-6-anilinopurin-9-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1049 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.11218 180.3
[M+Na]+ 387.09412 187.3
[M-H]- 363.09762 179.7
[M+NH4]+ 382.13872 188.0
[M+K]+ 403.06806 183.3
[M+H-H2O]+ 347.10216 168.1
[M+HCOO]- 409.10310 203.5
[M+CH3COO]- 423.11875 214.2
[M+Na-2H]- 385.07957 184.4
[M]+ 364.10435 182.0
[M]- 364.10545 182.0
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.