4-azanyl-5-[6-[[9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-5-oxidanylidene-pentanoic acid

Systemtic Name: 4-azanyl-5-[6-[[9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-5-oxidanylidene-pentanoic acid Openeye Name: 4-amino-5-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-thioxo-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-5-oxo-pentanoic acid CAS Name: 4-amino-5-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-5-oxopentanoic acid IUPAC Name: 4-amino-5-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-5-oxopentanoic acid Traditional Name: 4-amino-5-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-6-thioxo-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-5-keto-valeric acid Formula: C21H25N7O7S MolecularWeight: 519.5309

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N7O7S/c22-11(5-6-13(30)31)18(34)23-7-3-1-2-4-8-24-21-26-17-14(19(36)27-21)25-10-28(17)20-16(33)15(32)12(9-29)35-20/h10-12,15-16,20,29,32-33H,5-9,22H2,(H,23,34)(H,30,31)(H2,24,26,27,36)/t11?,12-,15-,16-,20-/m1/s1