(4-methylphenyl) 3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxypropanoate

Systemtic Name: (4-methylphenyl) 3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxypropanoate Openeye Name: p-tolyl 3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxypropanoate CAS Name: 3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxypropanoic acid (4-methylphenyl) ester IUPAC Name: (4-methylphenyl) 3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoate Traditional Name: 3-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxypropionic acid p-tolyl ester Formula: C20H24N5O9P MolecularWeight: 509.406421

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)OC(=O)CCOP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O

Isomeric SMILES

CC1=CC=C(C=C1)OC(=O)CCOP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O

InChI

InChI=1S/C20H24N5O9P/c1-11-2-4-12(5-3-11)33-14(26)6-7-31-35(29,30)32-8-13-16(27)17(28)20(34-13)25-10-24-15-18(21)22-9-23-19(15)25/h2-5,9-10,13,16-17,20,27-28H,6-8H2,1H3,(H,29,30)(H2,21,22,23)/t13-,16-,17-,20-/m1/s1