CID 135419383

2-amino-9-[2-(o-ethylphosphonoacetamidoxy)ethoxymethyl]-1,9-dihydropurin-6-one

Structural Information

Molecular Formula
C12H19N6O7P
SMILES
CCOP(=O)(CC(=O)NOCCOCN1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C12H19N6O7P/c1-2-25-26(21,22)5-8(19)17-24-4-3-23-7-18-6-14-9-10(18)15-12(13)16-11(9)20/h6H,2-5,7H2,1H3,(H,17,19)(H,21,22)(H3,13,15,16,20)
InChIKey
JODPTNOBRRORSU-UHFFFAOYSA-N
Compound name
[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxyamino]-2-oxoethyl]-ethoxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.1053 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.11258 181.7
[M+Na]+ 413.09452 187.6
[M-H]- 389.09802 177.8
[M+NH4]+ 408.13912 188.4
[M+K]+ 429.06846 186.4
[M+H-H2O]+ 373.10256 170.4
[M+HCOO]- 435.10350 204.1
[M+CH3COO]- 449.11915 217.9
[M+Na-2H]- 411.07997 184.6
[M]+ 390.10475 187.2
[M]- 390.10585 187.2
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.