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

Systemtic Name: tert-butyl (2S)-2-azanyl-5-[6-azanyl-8-[(6-iodanyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate Openeye Name: tert-butyl (2S)-2-amino-5-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate CAS Name: (2S)-2-amino-5-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)thio]-9-purinyl]pentanoic acid tert-butyl ester IUPAC Name: tert-butyl (2S)-2-amino-5-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate Traditional Name: (2S)-2-amino-5-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)thio]purin-9-yl]valeric acid tert-butyl ester Formula: C21H25IN6O4S MolecularWeight: 584.43047

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C(CCCN1C2=C(C(=NC=N2)N)N=C1SC3=C(C=C4C(=C3)OCO4)I)N

Isomeric SMILES

CC(C)(C)OC(=O)[C@H](CCCN1C2=C(C(=NC=N2)N)N=C1SC3=C(C=C4C(=C3)OCO4)I)N

InChI

InChI=1S/C21H25IN6O4S/c1-21(2,3)32-19(29)12(23)5-4-6-28-18-16(17(24)25-9-26-18)27-20(28)33-15-8-14-13(7-11(15)22)30-10-31-14/h7-9,12H,4-6,10,23H2,1-3H3,(H2,24,25,26)/t12-/m0/s1