Diethyl P-[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]phosphonate

C12H20N5O4PCAS 116384-53-3329.30 g/mol

Open in Covalent MOL file
OPOONNNH2NNO
EtherPhosphonatePrimary amine

Properties

Molecular formula
C12H20N5O4P
Molar mass
329.30 g/mol
Exact mass
329.1253 Da
Melting point
137 °C
logP
1.65Crippen estimate
Polar surface area
114.4 Ų
H-bond donors / acceptors
1 / 8
Rotatable bonds
9

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
116384-53-3
SMILES
CCOP(=O)(COCCn1cnc2c(N)ncnc21)OCC
InChIKey
SACBMARVYGBCAK-UHFFFAOYSA-N
InChI
InChI=1S/C12H20N5O4P/c1-3-20-22(18,21-4-2)9-19-6-5-17-8-16-10-11(13)14-7-15-12(10)17/h7-8H,3-6,9H2,1-2H3,(H2,13,14,15)

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Names and synonyms

4 names
  • Phosphonic acid, P-[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]-, diethyl ester
  • Phosphonic acid, [[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]-, diethyl ester
  • [[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic acid diethyl ester
  • Diethyl ((2-(6-amino-9H-purin-9-yl)ethoxy)methyl)phosphonate

Work with Diethyl P-[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]phosphonate

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 dipivoxil142340-99-667 % similar Adefovir106941-25-766 % similar [[[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]hydroxyphosphinyl]oxy]methyl 2,2-dimethylpropanoate142341-05-754 % similar 9-(2-Hydroxyethyl)adenine707-99-348 % similar (S)-Tenofovir147127-19-346 % similar Tenofovir147127-20-646 % similar Tenofovir disoproxil201341-05-146 % similar Phosphonic acid, P-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, hydrate (1:1)206184-49-844 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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