[6-azanyl-9-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-2-yl]purin-8-yl] thiocyanate

Systemtic Name: [6-azanyl-9-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-2-yl]purin-8-yl] thiocyanate Openeye Name: [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]purin-8-yl] thiocyanate CAS Name: thiocyanic acid [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-oxolanyl]-8-purinyl] ester IUPAC Name: [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-8-yl] thiocyanate Traditional Name: thiocyanic acid [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]purin-8-yl] ester Formula: C11H15N6O13P3S MolecularWeight: 564.255483

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Descriptors Computed from Structure

Canonical SMILES:

C1=NC2=C(C(=N1)N)N=C(N2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)SC#N

Isomeric SMILES

C1=NC2=C(C(=N1)N)N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)SC#N

InChI

InChI=1S/C11H15N6O13P3S/c12-2-34-11-16-5-8(13)14-3-15-9(5)17(11)10-7(19)6(18)4(28-10)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,18-19H,1H2,(H,23,24)(H,25,26)(H2,13,14,15)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1