chempirical

1,3-Dimethyl 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate

C12H14ClN5O4CAS 172529-93-0327.73 g/mol

Open in Covalent MOL file
OONNClNHNHNOO
Aryl halideEster

Properties

Molecular formula
C12H14ClN5O4
Molar mass
327.73 g/mol
Exact mass
327.0734 Da
Melting point
140.6–142.9 °C
logP
0.24Crippen estimate
Polar surface area
123.0 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
5

Identifiers

CAS number
172529-93-0
SMILES
COC(=O)C(CCn1cnc2c(Cl)[nH]c(=N)nc21)C(=O)OC
InChIKey
SALNWJHEVGXTER-UHFFFAOYSA-N
InChI
InChI=1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-7-8(13)16-12(14)17-9(7)18/h5-6H,3-4H2,1-2H3,(H2,14,16,17)

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Names and synonyms

3 names
  • Propanedioic acid, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, 1,3-dimethyl ester
  • Propanedioic acid, [2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, dimethyl ester
  • Dimethyl 2-[2-(2-amino-6-chloropurin-9-yl)ethyl]malonate

Work with 1,3-Dimethyl 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate

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

1,1′-[2-[2-(2-Amino-6-chloro-9H-purin-9-yl)ethyl]-1,3-propanediyl] diacetate97845-60-864 % similar Famciclovir104227-87-441 % similar 2-Amino-6-chloropurine riboside2004-07-141 % similar Penciclovir39809-25-134 % similar Valacyclovir124832-26-434 % similar Valacyclovir hydrochloride124832-27-533 % similar Valganciclovir175865-60-832 % similar 9-[[2-(Acetyloxy)-1-(hydroxymethyl)ethoxy]methyl]-2-amino-1,9-dihydro-6H-purin-6-one88110-89-832 % similar

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

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