chempirical

[[[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]hydroxyphosphinyl]oxy]methyl 2,2-dimethylpropanoate

C14H22N5O6PCAS 142341-05-7387.33 g/mol

Open in Covalent MOL file
OOOPOOHONNNH2NN
EsterEtherPhosphonatePrimary amine

Properties

Molecular formula
C14H22N5O6P
Molar mass
387.33 g/mol
Exact mass
387.1308 Da
logP
1.13Crippen estimate
Polar surface area
151.7 Ų
H-bond donors / acceptors
2 / 9
Rotatable bonds
8

Identifiers

CAS number
142341-05-7
SMILES
CC(C)(C)C(=O)OCOP(=O)(O)COCCn1cnc2c(N)ncnc21
InChIKey
MYHVYLHIHRHSDC-UHFFFAOYSA-N
InChI
InChI=1S/C14H22N5O6P/c1-14(2,3)13(20)24-8-25-26(21,22)9-23-5-4-19-7-18-10-11(15)16-6-17-12(10)19/h6-7H,4-5,8-9H2,1-3H3,(H,21,22)(H2,15,16,17)

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Names and synonyms

4 names
  • Propanoic acid, 2,2-dimethyl-, [[[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]hydroxyphosphinyl]oxy]methyl ester
  • Adefovir monopivoxil
  • Mono(POM)-PMEA
  • ((((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)(hydroxy)phosphoryl)oxy)methyl pivalate

Work with [[[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]hydroxyphosphinyl]oxy]methyl 2,2-dimethylpropanoate

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

Adefovir dipivoxil142340-99-680 % similar Adefovir106941-25-758 % similar Diethyl P-[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]phosphonate116384-53-354 % similar Phenyl hydrogen [(R)-1-(6-amino-9H-purin-9-yl)propan-2-yloxy]methylphosphonate379270-35-643 % similar Tenofovir disoproxil201341-05-142 % similar Tenofovir147127-20-642 % similar 9-(2-Hydroxyethyl)adenine707-99-341 % similar Phosphonic acid, P-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, hydrate (1:1)206184-49-840 % similar

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

Elsewhere

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