CID 5274698

6-chloro-9-[[3-diethoxyphosphoryl-1-(methoxymethyl)propoxy]methyl]purin-2-amine

Structural Information

Molecular Formula
C15H25ClN5O5P
SMILES
CCOP(=O)(CCC(COC)OCN1C=NC2=C1N=C(N=C2Cl)N)OCC
InChI
InChI=1S/C15H25ClN5O5P/c1-4-25-27(22,26-5-2)7-6-11(8-23-3)24-10-21-9-18-12-13(16)19-15(17)20-14(12)21/h9,11H,4-8,10H2,1-3H3,(H2,17,19,20)
InChIKey
JVAYCFAQHCAUFM-UHFFFAOYSA-N
Compound name
6-chloro-9-[(4-diethoxyphosphoryl-1-methoxybutan-2-yl)oxymethyl]purin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.12817 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.13545 194.5
[M+Na]+ 444.11739 202.0
[M-H]- 420.12089 192.7
[M+NH4]+ 439.16199 203.1
[M+K]+ 460.09133 199.6
[M+H-H2O]+ 404.12543 183.0
[M+HCOO]- 466.12637 212.8
[M+CH3COO]- 480.14202 226.5
[M+Na-2H]- 442.10284 195.0
[M]+ 421.12762 206.3
[M]- 421.12872 206.3
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.