CID 512308

Chembl112787

Structural Information

Molecular Formula
C12H23N7O4P
SMILES
C[N+](C)(C)CC(CN1C=NC2=C(N=C(N=C21)N)N)OCP(=O)(O)O
InChI
InChI=1S/C12H22N7O4P/c1-19(2,3)5-8(23-7-24(20,21)22)4-18-6-15-9-10(13)16-12(14)17-11(9)18/h6,8H,4-5,7H2,1-3H3,(H5-,13,14,16,17,20,21,22)/p+1
InChIKey
RZYZIWWFICZRPO-UHFFFAOYSA-O
Compound name
[3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.1549 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16218 178.2
[M+Na]+ 383.14412 184.2
[M-H]- 359.14762 176.0
[M+NH4]+ 378.18872 186.9
[M+K]+ 399.11806 177.3
[M+H-H2O]+ 343.15216 170.5
[M+HCOO]- 405.15310 199.8
[M+CH3COO]- 419.16875 212.7
[M+Na-2H]- 381.12957 185.7
[M]+ 360.15435 178.9
[M]- 360.15545 178.9
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.