cyclopentyl (2S)-2-azanyl-4-[6-azanyl-8-[(6-iodanyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate

Systemtic Name: cyclopentyl (2S)-2-azanyl-4-[6-azanyl-8-[(6-iodanyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate Openeye Name: cyclopentyl (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate CAS Name: (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)thio]-9-purinyl]butanoic acid cyclopentyl ester IUPAC Name: cyclopentyl (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate Traditional Name: (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)thio]purin-9-yl]butyric acid cyclopentyl ester Formula: C21H23IN6O4S MolecularWeight: 582.41459

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C1)OC(=O)C(CCN2C3=C(C(=NC=N3)N)N=C2SC4=C(C=C5C(=C4)OCO5)I)N

Isomeric SMILES

C1CCC(C1)OC(=O)[C@H](CCN2C3=C(C(=NC=N3)N)N=C2SC4=C(C=C5C(=C4)OCO5)I)N

InChI

InChI=1S/C21H23IN6O4S/c22-12-7-14-15(31-10-30-14)8-16(12)33-21-27-17-18(24)25-9-26-19(17)28(21)6-5-13(23)20(29)32-11-3-1-2-4-11/h7-9,11,13H,1-6,10,23H2,(H2,24,25,26)/t13-/m0/s1