CID 135507196

2-amino-9-[2-[(6-methyl-2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1h-purin-6-one

Structural Information

Molecular Formula
C16H18N5O6P
SMILES
CC1=CC2=C(C=C1)OP(=O)(OC2)OCCOCN3C=NC4=C3N=C(NC4=O)N
InChI
InChI=1S/C16H18N5O6P/c1-10-2-3-12-11(6-10)7-26-28(23,27-12)25-5-4-24-9-21-8-18-13-14(21)19-16(17)20-15(13)22/h2-3,6,8H,4-5,7,9H2,1H3,(H3,17,19,20,22)
InChIKey
FJJWIIUWPCFOAO-UHFFFAOYSA-N
Compound name
2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

407.09946 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.10674 191.8
[M+Na]+ 430.08868 201.3
[M-H]- 406.09218 194.4
[M+NH4]+ 425.13328 199.0
[M+K]+ 446.06262 199.6
[M+H-H2O]+ 390.09672 178.8
[M+HCOO]- 452.09766 211.5
[M+CH3COO]- 466.11331 222.1
[M+Na-2H]- 428.07413 194.2
[M]+ 407.09891 197.4
[M]- 407.10001 197.4
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

No patent data available for this compound.