2-Amino-9-(((1RS)-2-chloro-1-(hydroxymethyl)ethoxy)methyl)-1,9-dihydro-6H-purin-6-one

C₉H₁₂ClN₅O₃CAS 108436-36-8273.68 g/mol

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Alcohol Alkyl halide Ether Primary amine

Properties

Molecular formula: C₉H₁₂ClN₅O₃
Molar mass: 273.68 g/mol
Exact mass: 273.0629 Da
logP: -0.72Crippen estimate
Polar surface area: 119.0 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 5

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

108436-36-8

SMILES

C1=NC2=C(N1COC(CO)CCl)N=C(NC2=O)N

InChIKey

FQZPLTGJIGCMPY-UHFFFAOYSA-N

InChI

InChI=1S/C9H12ClN5O3/c10-1-5(2-16)18-4-15-3-12-6-7(15)13-9(11)14-8(6)17/h3,5,16H,1-2,4H2,(H3,11,13,14,17)

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Names and synonyms

1 names

2'-Monodehydroxy-2'-chloro ganciclovir

Work with 2-Amino-9-(((1RS)-2-chloro-1-(hydroxymethyl)ethoxy)methyl)-1,9-dihydro-6H-purin-6-one

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

Iso ganciclovir86357-09-764 % similar 3'-Deoxyguanosine3608-58-055 % similar 2'-Deoxy-2'-fluoroguanosine78842-13-447 % similar 3'-O-(2-Methoxyethyl)guanosine256224-03-045 % similar 2'-O-(2-Methoxyethyl)guanosine473278-54-545 % similar (1R,3R,4R)-Entecavir1367369-76-345 % similar 2-Amino-9-((1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-1,9-dihydro-6H-purin-6-one1367369-77-445 % similar (1'S,3'S,4'S)-Entecavir isomer1367369-80-945 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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