Metabolite Adefovir monophosphate

Name

Adefovir monophosphate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

46TMW03MNX

CAS number

Not Available

Weight

Average: 353.1656
Monoisotopic: 353.029020819

Chemical Formula

C₈H₁₃N₅O₇P₂

InChI Key

VQIHLCFUFNQXPS-UHFFFAOYSA-N

InChI

InChI=1S/C8H13N5O7P2/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-19-5-21(14,15)20-22(16,17)18/h3-4H,1-2,5H2,(H,14,15)(H2,9,10,11)(H2,16,17,18)

IUPAC Name

[({[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}(hydroxy)phosphoryl)oxy]phosphonic acid

SMILES

NC1=C2N=CN(CCOCP(O)(=O)OP(O)(O)=O)C2=NC=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0002-5911000000-50b889fc649297c85e6d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0019000000-bcaa4e95110e7007a434
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0209000000-3f2b9d3c383d8ad7b466
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-059i-0395000000-413c0ed3b65cf3111b4f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-3019000000-7adb4789fe3c909e4e52
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-5c0956ae435cd4268822
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-7902000000-cd953bb1e91df80838c4

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.71431	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.04295	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.36513	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties