CID 135524689

2-amino-9-(3-diethoxyphosphorylpropoxymethyl)-1h-purin-6-one

Structural Information

Molecular Formula
C13H22N5O5P
SMILES
CCOP(=O)(CCCOCN1C=NC2=C1N=C(NC2=O)N)OCC
InChI
InChI=1S/C13H22N5O5P/c1-3-22-24(20,23-4-2)7-5-6-21-9-18-8-15-10-11(18)16-13(14)17-12(10)19/h8H,3-7,9H2,1-2H3,(H3,14,16,17,19)
InChIKey
KQOKGVGZZDAFGV-UHFFFAOYSA-N
Compound name
2-amino-9-(3-diethoxyphosphorylpropoxymethyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.13586 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.14314 182.5
[M+Na]+ 382.12508 190.2
[M-H]- 358.12858 179.4
[M+NH4]+ 377.16968 191.9
[M+K]+ 398.09902 187.6
[M+H-H2O]+ 342.13312 171.0
[M+HCOO]- 404.13406 205.5
[M+CH3COO]- 418.14971 213.4
[M+Na-2H]- 380.11053 184.5
[M]+ 359.13531 189.7
[M]- 359.13641 189.7
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.