(5aR,8R,9aR)-2-azanyl-8-[[[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanylidene-1,4a,5,5a,8,9a-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate

Systemtic Name: (5aR,8R,9aR)-2-azanyl-8-[[[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanylidene-1,4a,5,5a,8,9a-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate Openeye Name: (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-oxo-1,4a,5,5a,8,9a-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate CAS Name: (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-1,4a,5,5a,8,9a-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate IUPAC Name: (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-1,4a,5,5a,8,9a-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate Traditional Name: (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-keto-1,4a,5,5a,8,9a-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate Formula: C20H24N10O13P2S2-2 MolecularWeight: 738.541282

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Descriptors Computed from Structure

Canonical SMILES:

C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(=C(C5C(O4)N=C6C(N5)C(=O)N=C(N6)N)[S-])[S-])O)O)NC(=NC2=O)N

Isomeric SMILES

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4C(=C([C@H]5[C@@H](O4)N=C6C(N5)C(=O)N=C(N6)N)[S-])[S-])O)O)NC(=NC2=O)N

InChI

InChI=1S/C20H26N10O13P2S2/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34/h3-7,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H3,21,25,26,28,33)/p-2/t4-,5-,6+,7?,9-,10-,17-,18-/m1/s1