chempirical

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
PhosphatePrimary 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

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

Names and synonyms

3 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

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

Elsewhere

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