(1'S,3'S,4'S)-Entecavir isomer

C₁₂H₁₅N₅O₃CAS 1367369-80-9277.28 g/mol

Open in Covalent MOL file

Alcohol Alkene Primary amine

Properties

Molecular formula: C₁₂H₁₅N₅O₃
Molar mass: 277.28 g/mol
Exact mass: 277.1175 Da
logP: -0.83Crippen estimate
Polar surface area: 130.1 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 2
Stereocentres: S, R, Rin SMILES atom order

Identifiers

CAS number

1367369-80-9

SMILES

C=C1[C@H](C[C@H]([C@H]1CO)O)N2C=NC3=C2N=C(NC3=O)N

InChIKey

QDGZDCVAUDNJFG-BIIVOSGPSA-N

InChI

InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Entecavir 4-epimer

Work with (1'S,3'S,4'S)-Entecavir isomer

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

Entecavir monohydrate209216-23-954 % similar 2'-Gmp12237-24-047 % similar 2-Amino-9-(((1RS)-2-chloro-1-(hydroxymethyl)ethoxy)methyl)-1,9-dihydro-6H-purin-6-one108436-36-845 % similar 2'-Deoxyguanosine-5'-diphosphate trisodium salt102783-74-443 % similar 2-Amino-2′-deoxyadenosine4546-70-736 % similar Cladribine4291-63-835 % similar Deoxyguanosine961-07-933 % similar Cordycepin73-03-033 % similar

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

Same formula

(1R,3R,4R)-Entecavir1367369-76-3 2-Amino-9-((1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-1,9-dihydro-6H-purin-6-one1367369-77-4 Entecavir142217-69-4

Elsewhere

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