Metabolite Adefovir

Name

Adefovir

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 273.1857
Monoisotopic: 273.062690409

Chemical Formula

C₈H₁₂N₅O₄P

InChI Key

SUPKOOSCJHTBAH-UHFFFAOYSA-N

InChI

InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)

IUPAC Name

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

SMILES

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

Reactions

Adefovir dipivoxil

Adefovir
- Adefovir
  
  Adefovir monophosphate
  - Adefovir monophosphate
    
    Adefovir Diphosphate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-007k-5910000000-b080ba968f1869c600c9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-3fb85e00369081c6ca8c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00fr-7190000000-9f0b96959b12798712e5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-2390000000-48732dc37e79b1a48aec
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02na-2290000000-8126bdc3de910de2e32e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-1900000000-95bf34e2ed59e7af93d5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-5900000000-3addab8467e239b0b92a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-3fb85e00369081c6ca8c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-2390000000-48732dc37e79b1a48aec
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00fr-7190000000-9f0b96959b12798712e5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-1900000000-95bf34e2ed59e7af93d5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02na-2290000000-8126bdc3de910de2e32e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-5900000000-3addab8467e239b0b92a
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	169.7657678	predicted	DarkChem Lite v0.1.0
[M-H]-	148.81084	predicted	DeepCCS 1.0 (2019)
[M-H]-	169.7657678	predicted	DarkChem Lite v0.1.0
[M-H]-	148.81084	predicted	DeepCCS 1.0 (2019)
[M+H]+	169.9257678	predicted	DarkChem Lite v0.1.0
[M+H]+	151.18913	predicted	DeepCCS 1.0 (2019)
[M+H]+	169.9257678	predicted	DarkChem Lite v0.1.0
[M+H]+	151.18913	predicted	DeepCCS 1.0 (2019)
[M+Na]+	169.5503678	predicted	DarkChem Lite v0.1.0
[M+Na]+	157.26198	predicted	DeepCCS 1.0 (2019)
[M+Na]+	169.5503678	predicted	DarkChem Lite v0.1.0
[M+Na]+	157.26198	predicted	DeepCCS 1.0 (2019)

External Links

KEGG Compound: C11277
ChemSpider: 54252
BindingDB: 50001103
ChEBI: 2469
ChEMBL: CHEMBL484
ZINC: ZINC000021297308
PDBe Ligand: 5HG
Wikipedia: Adefovir

Predicted Properties

Property	Value	Source
Water Solubility	2.02 mg/mL	ALOGPS
logP	-1.8	ALOGPS
logP	-3.9	Chemaxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.35	Chemaxon
pKa (Strongest Basic)	3.75	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	136.38 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	63.12 m³·mol^-1	Chemaxon
Polarizability	23.56 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Adefovir

Structure for Adefovir

Collision Cross Sections (CCS)