(2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-2-methyl-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid

Systemtic Name: (2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-2-methyl-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid Openeye Name: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxy-2-methyl-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid CAS Name: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-benzamido-9-purinyl)-3,4-dihydroxy-2-methyl-2-oxolanyl]methylthio]butanoic acid IUPAC Name: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methylsulfanyl]butanoic acid Traditional Name: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxy-2-methyl-tetrahydrofuran-2-yl]methylthio]butyric acid Formula: C22H26N6O6S MolecularWeight: 502.54344

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(C(C(O1)N2C=NC3=C2N=CN=C3NC(=O)C4=CC=CC=C4)O)O)CSCCC(C(=O)O)N

Isomeric SMILES

C[C@]1([C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3NC(=O)C4=CC=CC=C4)O)O)CSCC[C@@H](C(=O)O)N

InChI

InChI=1S/C22H26N6O6S/c1-22(9-35-8-7-13(23)21(32)33)16(30)15(29)20(34-22)28-11-26-14-17(24-10-25-18(14)28)27-19(31)12-5-3-2-4-6-12/h2-6,10-11,13,15-16,20,29-30H,7-9,23H2,1H3,(H,32,33)(H,24,25,27,31)/t13-,15+,16-,20+,22+/m0/s1