ethyl 2-(1,3-benzothiazol-2-yl)-2-[9-(oxan-2-yl)purin-6-yl]ethanoate

Systemtic Name: ethyl 2-(1,3-benzothiazol-2-yl)-2-[9-(oxan-2-yl)purin-6-yl]ethanoate Openeye Name: ethyl 2-(1,3-benzothiazol-2-yl)-2-(9-tetrahydropyran-2-ylpurin-6-yl)acetate CAS Name: 2-(1,3-benzothiazol-2-yl)-2-[9-(2-oxanyl)-6-purinyl]acetic acid ethyl ester IUPAC Name: ethyl 2-(1,3-benzothiazol-2-yl)-2-[9-(oxan-2-yl)purin-6-yl]acetate Traditional Name: 2-(1,3-benzothiazol-2-yl)-2-(9-tetrahydropyran-2-ylpurin-6-yl)acetic acid ethyl ester Formula: C21H21N5O3S MolecularWeight: 423.48814

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C1=C2C(=NC=N1)N(C=N2)C3CCCCO3)C4=NC5=CC=CC=C5S4

Isomeric SMILES

CCOC(=O)C(C1=C2C(=NC=N1)N(C=N2)C3CCCCO3)C4=NC5=CC=CC=C5S4

InChI

InChI=1S/C21H21N5O3S/c1-2-28-21(27)16(20-25-13-7-3-4-8-14(13)30-20)17-18-19(23-11-22-17)26(12-24-18)15-9-5-6-10-29-15/h3-4,7-8,11-12,15-16H,2,5-6,9-10H2,1H3