CID 135513778

Chembl63930

Structural Information

Molecular Formula
C14H24N5O5P
SMILES
CC(C)OP(=O)(COCCN1C=NC2=C1N=C(NC2=O)N)OC(C)C
InChI
InChI=1S/C14H24N5O5P/c1-9(2)23-25(21,24-10(3)4)8-22-6-5-19-7-16-11-12(19)17-14(15)18-13(11)20/h7,9-10H,5-6,8H2,1-4H3,(H3,15,17,18,20)
InChIKey
GDRRARQNRFTRCP-UHFFFAOYSA-N
Compound name
2-amino-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

373.15152 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.15880 186.9
[M+Na]+ 396.14074 193.7
[M-H]- 372.14424 184.1
[M+NH4]+ 391.18534 195.7
[M+K]+ 412.11468 192.1
[M+H-H2O]+ 356.14878 175.9
[M+HCOO]- 418.14972 207.8
[M+CH3COO]- 432.16537 218.0
[M+Na-2H]- 394.12619 186.4
[M]+ 373.15097 193.4
[M]- 373.15207 193.4
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

patents stripe