chempirical

N-[9-[[2-(Acetyloxy)-1-[(acetyloxy)methyl]ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]acetamide

C15H19N5O7CAS 86357-14-4381.35 g/mol

Open in Covalent MOL file
OOOOONNOHNNHON
EsterEtherPhenol

Properties

Molecular formula
C15H19N5O7
Molar mass
381.35 g/mol
Exact mass
381.1284 Da
logP
0.61Crippen estimate
Polar surface area
158.3 Ų
H-bond donors / acceptors
2 / 10
Rotatable bonds
8

Identifiers

CAS number
86357-14-4
SMILES
CC(=O)OCC(COC(C)=O)OCn1cnc2c(O)nc(N=C(C)O)nc21
InChIKey
PEZKHGVZZSQDPY-UHFFFAOYSA-N
InChI
InChI=1S/C15H19N5O7/c1-8(21)17-15-18-13-12(14(24)19-15)16-6-20(13)7-27-11(4-25-9(2)22)5-26-10(3)23/h6,11H,4-5,7H2,1-3H3,(H2,17,18,19,21,24)

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Names and synonyms

2 names
  • Acetamide, N-[9-[[2-(acetyloxy)-1-[(acetyloxy)methyl]ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]-
  • 2-((2-Acetamido-6-hydroxy-9H-purin-9-yl)methoxy)propane-1,3-diyl diacetate

Work with N-[9-[[2-(Acetyloxy)-1-[(acetyloxy)methyl]ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]acetamide

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

N2-Acetyl-9-(2-acetoxyethoxymethyl)guanine75128-73-373 % similar 2,9-Diacetylguanine3056-33-552 % similar 9-[[2-(Acetyloxy)-1-(hydroxymethyl)ethoxy]methyl]-2-amino-1,9-dihydro-6H-purin-6-one88110-89-852 % similar 2′,3′,5′-Tri-O-acetylinosine3181-38-239 % similar N2-Acetylguanine19962-37-938 % similar Valganciclovir175865-60-837 % similar 1,1′-[2-[2-(2-Amino-6-chloro-9H-purin-9-yl)ethyl]-1,3-propanediyl] diacetate97845-60-837 % similar Tri-O-acetylguanosine6979-94-836 % similar

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

Elsewhere

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