5-[[[[5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-oxidanyl-oxolan-3-olate

Systemtic Name: 5-[[[[5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-oxidanyl-oxolan-3-olate Openeye Name: 5-[[[[5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxy-tetrahydrofuran-3-olate CAS Name: 5-[[[[5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioyl-1-pyridin-1-iumyl)-4-hydroxy-3-oxolanolate IUPAC Name: 5-[[[[5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate Traditional Name: 5-[[[(5-adenin-9-yl-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl)methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-2-(3-thiocarbamoylpyridin-1-ium-1-yl)tetrahydrofuran-3-olate Formula: C21H28N7O16P3S MolecularWeight: 759.470603

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)[O-])C(=S)N

Isomeric SMILES

C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)[O-])C(=S)N

InChI

InChI=1S/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-30H,5-6H2,(H2,23,48)(H,35,36)(H,37,38)(H2,22,24,25)(H2,32,33,34)