chempirical

Adefovir

C8H12N5O4PCAS 106941-25-7273.19 g/mol

Open in Covalent MOL file
H2NNNNNOPOOHOH
EtherPhosphonatePrimary amine

Properties

Molecular formula
C8H12N5O4P
Molar mass
273.19 g/mol
Exact mass
273.0627 Da
Melting point
301 °C
logP
-0.44Crippen estimate
Polar surface area
136.4 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
5

Identifiers

CAS number
106941-25-7
SMILES
Nc1ncnc2c1ncn2CCOCP(=O)(O)O
InChIKey
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)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • Phosphonic acid, P-[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]-
  • Phosphonic acid, [[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]-
  • P-[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic acid
  • 9-(2-Phosphonylmethoxyethyl)adenine
  • PMEA
  • 9-[2-(Phosphonomethoxy)ethyl]adenine
  • GS 0393
  • ((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)phosphonicacid
  • [[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic acid
  • 2-(6-Aminopurin-9-yl)ethoxymethylphosphonic acid

Work with Adefovir

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diethyl P-[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]phosphonate116384-53-366 % similar Tenofovir147127-20-663 % similar Phosphonic acid, P-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, hydrate (1:1)206184-49-860 % similar [[[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]hydroxyphosphinyl]oxy]methyl 2,2-dimethylpropanoate142341-05-758 % similar Adefovir dipivoxil142340-99-656 % similar 9-(2-Hydroxyethyl)adenine707-99-355 % similar (αS)-6-Amino-α-methyl-9H-purine-9-ethanol14047-27-946 % similar (αR)-6-Amino-α-methyl-9H-purine-9-ethanol14047-28-046 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook