Metabolite Adefovir Diphosphate

Name
Adefovir Diphosphate
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 433.1455
Monoisotopic: 432.995351229
Chemical Formula
C8H14N5O10P3
InChI Key
MELHEUHXJKQZNC-UHFFFAOYSA-N
InChI
InChI=1S/C8H14N5O10P3/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-21-5-24(14,15)22-26(19,20)23-25(16,17)18/h3-4H,1-2,5H2,(H,14,15)(H,19,20)(H2,9,10,11)(H2,16,17,18)
IUPAC Name
({[({[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
SMILES
NC1=C2N=CN(CCOCP(O)(=O)OP(O)(=O)OP(O)(O)=O)C2=NC=N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0092-3922100000-9703642b73b1a92bacd3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0001900000-a997d7cae96ce646235b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0000900000-e6ba041a9018944f0b30
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kh0-0279500000-718a4128618275718fdb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ugr-3009800000-9c0335aa0d5c8f59749d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-5f8be2c00acba9bfa116
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004r-9107100000-5adaa19152efc67746e5
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-212.840436
predicted
DarkChem Lite v0.1.0
[M-H]-151.15596
predicted
DeepCCS 1.0 (2019)
[M+H]+212.539736
predicted
DarkChem Lite v0.1.0
[M+H]+154.50502
predicted
DeepCCS 1.0 (2019)
[M+Na]+212.383936
predicted
DarkChem Lite v0.1.0
[M+Na]+163.15929
predicted
DeepCCS 1.0 (2019)
ChemSpider
394834
BindingDB
50479983
ChEMBL
CHEMBL1162433
PDBe Ligand
EMA
Predicted Properties
PropertyValueSource
Water Solubility3.23 mg/mLALOGPS
logP-0.47ALOGPS
logP-4.4Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.02Chemaxon
pKa (Strongest Basic)4.74Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area229.44 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity84.86 m3·mol-1Chemaxon
Polarizability31.97 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon