lithium (2R,3R,4S,5R)-2-(3-aminocarbonylpyridin-1-ium-1-yl)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolane-3,4-diolate

Systemtic Name: lithium (2R,3R,4S,5R)-2-(3-aminocarbonylpyridin-1-ium-1-yl)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolane-3,4-diolate Openeye Name: lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)tetrahydrofuran-3,4-diolate CAS Name: lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoyl-1-pyridin-1-iumyl)oxolane-3,4-diolate IUPAC Name: lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3,4-diolate Traditional Name: lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)tetrahydrofuran-3,4-diolate Formula: C21H26LiN7O14P2 MolecularWeight: 669.358162

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

[Li+].C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)[O-])[O-])C(=O)N

InChI

InChI=1S/C21H26N7O14P2.Li/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33;/h1-4,7-8,10-11,13-16,20-21,30,32H,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25);/q-1;+1/t10-,11-,13-,14-,15-,16-,20-,21-;/m1./s1