6-Chloro-9-[2,3-O-(1-methylethylidene)-beta-D-ribofuranosyl]-9H-Purine

C13H15ClN4O4CAS 39824-26-5326.74 g/mol

Open in Covalent MOL file
OOONNNNClHO
AcetalAlcoholAryl halideEther

Properties

Molecular formula
C13H15ClN4O4
Molar mass
326.74 g/mol
Exact mass
326.0782 Da
logP
0.89Crippen estimate
Polar surface area
91.5 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
2
Stereocentres
R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
39824-26-5
SMILES
CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C3N=CN=C4Cl)CO)C
InChIKey
VDYNZOUPLVQLRV-WOUKDFQISA-N
InChI
InChI=1S/C13H15ClN4O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1

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Names and synonyms

1 names
  • 6-Chloro-9-beta-D-(2,3-isopropylidene)ribofuranosylpurine

Work with 6-Chloro-9-[2,3-O-(1-methylethylidene)-beta-D-ribofuranosyl]-9H-Purine

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'-O-(1-Methylethylidene)inosine2140-11-676 % similar 2′,3′-O-Isopropylideneadenosine362-75-476 % similar 6-Chloro-9-ribofuranosyl-9H-purine2004-06-064 % similar 6-Chloropurine riboside5399-87-164 % similar N6-Benzoyl-2',3'-isopropylidene adenosine39947-04-160 % similar 2′,3′-Isopropylideneguanosine362-76-553 % similar 3′-O-Methyladenosine10300-22-849 % similar 2′-O-Methyladenosine2140-79-649 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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