(2R,3R,4S,5R)-2-(2,6-Dichloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

C₁₀H₁₀Cl₂N₄O₄CAS 13276-52-3321.11 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Ether

Properties

Molecular formula: C₁₀H₁₀Cl₂N₄O₄
Molar mass: 321.11 g/mol
Exact mass: 320.0079 Da
logP: -0.26Crippen estimate
Polar surface area: 113.5 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 2
Stereocentres: R, R, S, Rin SMILES atom order

Identifiers

CAS number

13276-52-3

SMILES

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2Cl)Cl

InChIKey

HJXWZGVMHDPCRS-UUOKFMHZSA-N

InChI

InChI=1S/C10H10Cl2N4O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2/t3-,5-,6-,9-/m1/s1

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Names and synonyms

1 names

2,6-Dichloropurine riboside

Work with (2R,3R,4S,5R)-2-(2,6-Dichloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

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-Chloroadenosine146-77-078 % similar 6-Chloro-9-ribofuranosyl-9H-purine2004-06-073 % similar 6-Chloropurine riboside5399-87-173 % similar Adenosine, 2-chloro-, hydrate (2:1)81012-94-473 % similar 2-Amino-6-chloropurine riboside2004-07-165 % similar Clofarabine123318-82-163 % similar Xanthosine146-80-562 % similar Isoguanosine1818-71-961 % similar

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

Elsewhere

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