3-[[(2R,3S,4R,5R)-5-[6-[[bis(4-methoxyphenyl)-phenyl-methyl]amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-4-methoxy-cyclobut-3-ene-1,2-dione

Systemtic Name: 3-[[(2R,3S,4R,5R)-5-[6-[[bis(4-methoxyphenyl)-phenyl-methyl]amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-4-methoxy-cyclobut-3-ene-1,2-dione Openeye Name: 3-[[(2R,3S,4R,5R)-5-[6-[[bis(4-methoxyphenyl)-phenyl-methyl]amino]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methylamino]-4-methoxy-cyclobut-3-ene-1,2-dione CAS Name: 3-[[(2R,3S,4R,5R)-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-9-purinyl]-3,4-dihydroxy-2-oxolanyl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione IUPAC Name: 3-[[(2R,3S,4R,5R)-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione Traditional Name: 3-[[(2R,3S,4R,5R)-5-[6-[[bis(4-methoxyphenyl)-phenyl-methyl]amino]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methylamino]-4-methoxy-cyclobut-3-ene-1,2-quinone Formula: C36H34N6O8 MolecularWeight: 678.69056

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)NC4=NC=NC5=C4N=CN5C6C(C(C(O6)CNC7=C(C(=O)C7=O)OC)O)O

Isomeric SMILES

COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)NC4=NC=NC5=C4N=CN5[C@H]6[C@@H]([C@@H]([C@H](O6)CNC7=C(C(=O)C7=O)OC)O)O

InChI

InChI=1S/C36H34N6O8/c1-47-23-13-9-21(10-14-23)36(20-7-5-4-6-8-20,22-11-15-24(48-2)16-12-22)41-33-27-34(39-18-38-33)42(19-40-27)35-31(46)28(43)25(50-35)17-37-26-29(44)30(45)32(26)49-3/h4-16,18-19,25,28,31,35,37,43,46H,17H2,1-3H3,(H,38,39,41)/t25-,28-,31-,35-/m1/s1