[[(2R,3R,5R)-5-[6-[4-[ethanoyl(methyl)amino]butyl-methyl-amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Systemtic Name: [[(2R,3R,5R)-5-[6-[4-[ethanoyl(methyl)amino]butyl-methyl-amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate Openeye Name: [[(2R,3R,5R)-5-[6-[4-[acetyl(methyl)amino]butyl-methyl-amino]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate CAS Name: [[(2R,3R,5R)-5-[6-[4-[acetyl(methyl)amino]butyl-methylamino]-9-purinyl]-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name: [[(2R,3R,5R)-5-[6-[4-[acetyl(methyl)amino]butyl-methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate Traditional Name: [[(2R,3R,5R)-5-[6-[4-[acetyl(methyl)amino]butyl-methyl-amino]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate Formula: C18H31N6O14P3 MolecularWeight: 648.391823

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N(C)CCCCN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

Isomeric SMILES

CC(=O)N(C)CCCCN(C)C1=NC=NC2=C1N=CN2[C@H]3C([C@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C18H31N6O14P3/c1-11(25)22(2)6-4-5-7-23(3)16-13-17(20-9-19-16)24(10-21-13)18-15(27)14(26)12(36-18)8-35-40(31,32)38-41(33,34)37-39(28,29)30/h9-10,12,14-15,18,26-27H,4-8H2,1-3H3,(H,31,32)(H,33,34)(H2,28,29,30)/t12-,14+,15?,18-/m1/s1