chempirical

N2-Acetyl-9-(2-acetoxyethoxymethyl)guanine

C12H15N5O5CAS 75128-73-3309.28 g/mol

Open in Covalent MOL file
OOONNOHNNHON
EsterEtherPhenol

Properties

Molecular formula
C12H15N5O5
Molar mass
309.28 g/mol
Exact mass
309.1073 Da
Melting point
204 °C
logP
0.68Crippen estimate
Polar surface area
131.9 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
6

Identifiers

CAS number
75128-73-3
SMILES
CC(=O)OCCOCn1cnc2c(O)nc(N=C(C)O)nc21
InChIKey
VBHLKZHSCMQLTI-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N5O5/c1-7(18)14-12-15-10-9(11(20)16-12)13-5-17(10)6-21-3-4-22-8(2)19/h5H,3-4,6H2,1-2H3,(H2,14,15,16,18,20)

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Names and synonyms

4 names
  • Acetamide, N-[9-[[2-(acetyloxy)ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]-
  • N-[9-[[2-(Acetyloxy)ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]acetamide
  • 9-[(2-Acetoxyethoxy)methyl]-N2-acetylguanine
  • N,O-Diacetylacyclovir

Work with N2-Acetyl-9-(2-acetoxyethoxymethyl)guanine

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

N-[9-[[2-(Acetyloxy)-1-[(acetyloxy)methyl]ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]acetamide86357-14-473 % similar 2,9-Diacetylguanine3056-33-554 % similar N2-Acetylguanine19962-37-939 % similar Valacyclovir124832-26-438 % similar 9-[[2-(Acetyloxy)-1-(hydroxymethyl)ethoxy]methyl]-2-amino-1,9-dihydro-6H-purin-6-one88110-89-838 % similar Valacyclovir hydrochloride124832-27-537 % similar N-[(Phenylmethoxy)carbonyl]-L-valine 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester124832-31-136 % similar 2′,3′,5′-Tri-O-acetylinosine3181-38-234 % similar

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

Same formula

N2-Boc-guanine-9-acetic acid1028077-12-4

Elsewhere

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