[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[bis(oxidanyl)phosphinothioyloxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] 2-methylbenzoate

Systemtic Name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[bis(oxidanyl)phosphinothioyloxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] 2-methylbenzoate Openeye Name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] 2-methylbenzoate CAS Name: 2-methylbenzoic acid [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl] ester IUPAC Name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-methylbenzoate Traditional Name: 2-methylbenzoic acid [(2R,3R,4R,5R)-2-adenin-9-yl-5-[[[dihydroxythiophosphoryloxy(hydroxy)phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] ester Formula: C18H22N5O13P3S MolecularWeight: 641.379263

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(=O)OC2C(C(OC2N3C=NC4=C3N=CN=C4N)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O

Isomeric SMILES

CC1=CC=CC=C1C(=O)O[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C3N=CN=C4N)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O

InChI

InChI=1S/C18H22N5O13P3S/c1-9-4-2-3-5-10(9)18(25)34-14-13(24)11(6-32-37(26,27)35-38(28,29)36-39(30,31)40)33-17(14)23-8-22-12-15(19)20-7-21-16(12)23/h2-5,7-8,11,13-14,17,24H,6H2,1H3,(H,26,27)(H,28,29)(H2,19,20,21)(H2,30,31,40)/t11-,13-,14-,17-/m1/s1