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

Systemtic Name: cyclopentyl (2S)-2-azanyl-3-[6-azanyl-8-[(6-iodanyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanoate Openeye Name: cyclopentyl (2S)-2-amino-3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanoate CAS Name: (2S)-2-amino-3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)thio]-9-purinyl]propanoic acid cyclopentyl ester IUPAC Name: cyclopentyl (2S)-2-amino-3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanoate Traditional Name: (2S)-2-amino-3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)thio]purin-9-yl]propionic acid cyclopentyl ester Formula: C20H21IN6O4S MolecularWeight: 568.38801

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C1)OC(=O)C(CN2C3=C(C(=NC=N3)N)N=C2SC4=C(C=C5C(=C4)OCO5)I)N

Isomeric SMILES

C1CCC(C1)OC(=O)[C@H](CN2C3=C(C(=NC=N3)N)N=C2SC4=C(C=C5C(=C4)OCO5)I)N

InChI

InChI=1S/C20H21IN6O4S/c21-11-5-13-14(30-9-29-13)6-15(11)32-20-26-16-17(23)24-8-25-18(16)27(20)7-12(22)19(28)31-10-3-1-2-4-10/h5-6,8,10,12H,1-4,7,9,22H2,(H2,23,24,25)/t12-/m0/s1