chempirical

1,1′-[2-[2-(2-Amino-6-chloro-9H-purin-9-yl)ethyl]-1,3-propanediyl] diacetate

C14H18ClN5O4CAS 97845-60-8355.78 g/mol

Open in Covalent MOL file
OONNClNHNHNOO
Aryl halideEster

Properties

Molecular formula
C14H18ClN5O4
Molar mass
355.78 g/mol
Exact mass
355.1047 Da
Melting point
132–134 °C
logP
1.02Crippen estimate
Polar surface area
123.0 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
7

Identifiers

CAS number
97845-60-8
SMILES
CC(=O)OCC(CCn1cnc2c(Cl)[nH]c(=N)nc21)COC(C)=O
InChIKey
KXPSHSVVYGZKAV-UHFFFAOYSA-N
InChI
InChI=1S/C14H18ClN5O4/c1-8(21)23-5-10(6-24-9(2)22)3-4-20-7-17-11-12(15)18-14(16)19-13(11)20/h7,10H,3-6H2,1-2H3,(H2,16,18,19)

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Names and synonyms

5 names
  • 1,3-Propanediol, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, 1,3-diacetate
  • 1,3-Propanediol, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, diacetate (ester)
  • 9-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chloropurine
  • 2-Amino-6-chloro-9-(4-acetoxy-3-acetoxymethylbutyl)purine
  • [2-(Acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate

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Similar compounds

Famciclovir104227-87-468 % similar 1,3-Dimethyl 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate172529-93-064 % similar 9-[[2-(Acetyloxy)-1-(hydroxymethyl)ethoxy]methyl]-2-amino-1,9-dihydro-6H-purin-6-one88110-89-845 % similar Tri-O-acetylguanosine6979-94-840 % similar 2-Amino-6-chloropurine riboside2004-07-139 % similar Penciclovir39809-25-137 % similar N-[9-[[2-(Acetyloxy)-1-[(acetyloxy)methyl]ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]acetamide86357-14-437 % similar N2-Acetyl-9-(2-acetoxyethoxymethyl)guanine75128-73-332 % similar

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

Elsewhere

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