chempirical

(2R,3R,4R,5R)-2-(Acetoxymethyl)-5-(2-amino-6-chloro-9H-purin-9-yl)tetrahydrofuran-3,4-diyl diacetate

C16H18ClN5O7CAS 16321-99-6427.80 g/mol

Open in Covalent MOL file
OOONNNNClH2NOOOO
Aryl halideEsterEtherPrimary amine

Properties

Molecular formula
C16H18ClN5O7
Molar mass
427.80 g/mol
Exact mass
427.0895 Da
logP
0.39Crippen estimate
Polar surface area
157.8 Ų
H-bond donors / acceptors
1 / 11
Rotatable bonds
5
Stereocentres
R, R, R, Rin SMILES atom order

Identifiers

CAS number
16321-99-6
SMILES
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3Cl)N)OC(=O)C)OC(=O)C
InChIKey
HLVGVJFVAKPFOZ-SDBHATRESA-N
InChI
InChI=1S/C16H18ClN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(17)20-16(18)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3,(H2,18,20,21)/t9-,11-,12-,15-/m1/s1

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Names and synonyms

1 names
  • Acetic acid (2R,3R,4R,5R)-3,4-diacetoxy-5-(2-amino-6-chloro-purin-9-yl)-tetrahydro-furan-2-ylmethyl ester

Work with (2R,3R,4R,5R)-2-(Acetoxymethyl)-5-(2-amino-6-chloro-9H-purin-9-yl)tetrahydrofuran-3,4-diyl diacetate

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

2′,3′,5′-Tri-O-acetyl-2-fluoroadenosine15811-32-269 % similar (2R,3R,4R,5R)-2-(Acetoxymethyl)-5-(4-amino-2-oxo-1,3,5-triazin-1(2H)-yl)tetrahydrofuran-3,4-diyl diacetate10302-78-065 % similar 2′,3′,5′-Tri-O-acetylinosine3181-38-262 % similar Tri-O-acetylguanosine6979-94-854 % similar 2′,3′,5′-Tri-O-acetyluridine4105-38-850 % similar 1,2,3,5-Tetra-O-acetyl-β-D-ribofuranose13035-61-541 % similar 1,2,3,5-Tetra-O-acetyl--L-ribofuranose144490-03-941 % similar Penta-O-acetyl-α-D-galactopyranose4163-59-140 % similar

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

Elsewhere

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