2-azanyl-N-[4-[[9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-oxidanyl-butanamide

Systemtic Name: 2-azanyl-N-[4-[[9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-oxidanyl-butanamide Openeye Name: 2-amino-N-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-thioxo-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxy-butanamide CAS Name: 2-amino-N-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide IUPAC Name: 2-amino-N-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide Traditional Name: 2-amino-N-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-6-thioxo-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxy-butyramide Formula: C18H25N7O6S MolecularWeight: 467.4994

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NCC#CCNC1=NC(=S)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O)N)O

Isomeric SMILES

CC(C(C(=O)NCC#CCNC1=NC(=S)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)O

InChI

InChI=1S/C18H25N7O6S/c1-8(27)10(19)15(30)20-4-2-3-5-21-18-23-14-11(16(32)24-18)22-7-25(14)17-13(29)12(28)9(6-26)31-17/h7-10,12-13,17,26-29H,4-6,19H2,1H3,(H,20,30)(H2,21,23,24,32)/t8?,9-,10?,12-,13-,17-/m1/s1