2-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(phenethylamino)purin-9-yl]-5-(2-propan-2-yl-1,2,3,4-tetrazol-5-yl)oxolane-3,4-diol methanoate

Systemtic Name: 2-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(phenethylamino)purin-9-yl]-5-(2-propan-2-yl-1,2,3,4-tetrazol-5-yl)oxolane-3,4-diol methanoate Openeye Name: 2-(2-isopropyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(phenethylamino)purin-9-yl]tetrahydrofuran-3,4-diol formate CAS Name: 2-[2-[2-(1-methyl-4-imidazolyl)ethylamino]-6-(phenethylamino)-9-purinyl]-5-(2-propan-2-yl-5-tetrazolyl)oxolane-3,4-diol formate IUPAC Name: 2-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(phenethylamino)purin-9-yl]-5-(2-propan-2-yltetrazol-5-yl)oxolane-3,4-diol formate Traditional Name: 2-(2-isopropyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(phenethylamino)purin-9-yl]tetrahydrofuran-3,4-diol formate Formula: C28H35N12O5- MolecularWeight: 619.6549

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1N=C(N=N1)C2C(C(C(O2)N3C=NC4=C3N=C(N=C4NCCC5=CC=CC=C5)NCCC6=CN(C=N6)C)O)O.C(=O)[O-]

Isomeric SMILES

CC(C)N1N=C(N=N1)C2C(C(C(O2)N3C=NC4=C3N=C(N=C4NCCC5=CC=CC=C5)NCCC6=CN(C=N6)C)O)O.C(=O)[O-]

InChI

InChI=1S/C27H34N12O3.CH2O2/c1-16(2)39-35-24(34-36-39)22-20(40)21(41)26(42-22)38-15-31-19-23(28-11-9-17-7-5-4-6-8-17)32-27(33-25(19)38)29-12-10-18-13-37(3)14-30-18;2-1-3/h4-8,13-16,20-22,26,40-41H,9-12H2,1-3H3,(H2,28,29,32,33);1H,(H,2,3)/p-1