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-propanamide

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-propanamide 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-propanamide 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-hydroxypropanamide 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-hydroxypropanamide 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-propionamide Formula: C17H23N7O6S MolecularWeight: 453.47282

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Descriptors Computed from Structure

Canonical SMILES:

C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=S)NCC#CCNC(=O)C(CO)N

Isomeric SMILES

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=S)NCC#CCNC(=O)C(CO)N

InChI

InChI=1S/C17H23N7O6S/c18-8(5-25)14(29)19-3-1-2-4-20-17-22-13-10(15(31)23-17)21-7-24(13)16-12(28)11(27)9(6-26)30-16/h7-9,11-12,16,25-28H,3-6,18H2,(H,19,29)(H2,20,22,23,31)/t8?,9-,11-,12-,16-/m1/s1