ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-bis(oxidanylidene)propan-2-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-nitro-propanedioate

Systemtic Name: ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-bis(oxidanylidene)propan-2-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-nitro-propanedioate Openeye Name: ditert-butyl 2-[4-(2-tert-butoxy-1-tert-butoxycarbonyl-1-nitro-2-oxo-ethyl)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-nitro-propanedioate CAS Name: 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-nitropropanedioic acid ditert-butyl ester IUPAC Name: ditert-butyl 2-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-nitropropanedioate Traditional Name: 2-[4-(2-tert-butoxy-1-tert-butoxycarbonyl-2-keto-1-nitro-ethyl)-6-(2-hydroxyethylamino)-s-triazin-2-yl]-2-nitro-malonic acid ditert-butyl ester Formula: C27H42N6O13 MolecularWeight: 658.65478

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C(C1=NC(=NC(=N1)NCCO)C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])(C(=O)OC(C)(C)C)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)C(C1=NC(=NC(=N1)NCCO)C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])(C(=O)OC(C)(C)C)[N+](=O)[O-]

InChI

InChI=1S/C27H42N6O13/c1-22(2,3)43-17(35)26(32(39)40,18(36)44-23(4,5)6)15-29-16(31-21(30-15)28-13-14-34)27(33(41)42,19(37)45-24(7,8)9)20(38)46-25(10,11)12/h34H,13-14H2,1-12H3,(H,28,29,30,31)