CID 135446941

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

Structural Information

Molecular Formula
C17H20N5O6P
SMILES
C1C2=CC=CC=C2OP(=O)(O1)OCC(CCN3C=NC4=C3N=C(NC4=O)N)CO
InChI
InChI=1S/C17H20N5O6P/c18-17-20-15-14(16(24)21-17)19-10-22(15)6-5-11(7-23)8-26-29(25)27-9-12-3-1-2-4-13(12)28-29/h1-4,10-11,23H,5-9H2,(H3,18,20,21,24)
InChIKey
INTFSBPCBLODDK-UHFFFAOYSA-N
Compound name
2-amino-9-[3-(hydroxymethyl)-4-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.1151 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.12238 195.6
[M+Na]+ 444.10432 202.9
[M-H]- 420.10782 196.5
[M+NH4]+ 439.14892 201.1
[M+K]+ 460.07826 201.0
[M+H-H2O]+ 404.11236 182.7
[M+HCOO]- 466.11330 212.5
[M+CH3COO]- 480.12895 222.6
[M+Na-2H]- 442.08977 196.9
[M]+ 421.11455 198.8
[M]- 421.11565 198.8
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.