bis[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl] (4-methylsulfanylphenyl) phosphate

Systemtic Name: bis[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl] (4-methylsulfanylphenyl) phosphate Openeye Name: bis[[(2S,5R)-5-(6-aminopurin-9-yl)tetrahydrofuran-2-yl]methyl] (4-methylsulfanylphenyl) phosphate CAS Name: phosphoric acid bis[[(2S,5R)-5-(6-aminopurin-9-yl)-2-oxolanyl]methyl] [4-(methylthio)phenyl] ester IUPAC Name: bis[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl] (4-methylsulfanylphenyl) phosphate Traditional Name: phosphoric acid bis[[(2S,5R)-5-adenin-9-yltetrahydrofuran-2-yl]methyl] [4-(methylthio)phenyl] ester Formula: C27H31N10O6PS MolecularWeight: 654.637201

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)OP(=O)(OCC2CCC(O2)N3C=NC4=C3N=CN=C4N)OCC5CCC(O5)N6C=NC7=C6N=CN=C7N

Isomeric SMILES

CSC1=CC=C(C=C1)OP(=O)(OC[C@@H]2CC[C@@H](O2)N3C=NC4=C3N=CN=C4N)OC[C@@H]5CC[C@@H](O5)N6C=NC7=C6N=CN=C7N

InChI

InChI=1S/C27H31N10O6PS/c1-45-19-6-2-16(3-7-19)43-44(38,39-10-17-4-8-20(41-17)36-14-34-22-24(28)30-12-32-26(22)36)40-11-18-5-9-21(42-18)37-15-35-23-25(29)31-13-33-27(23)37/h2-3,6-7,12-15,17-18,20-21H,4-5,8-11H2,1H3,(H2,28,30,32)(H2,29,31,33)/t17-,18-,20+,21+/m0/s1