methyl 2-acetyloxy-2-[3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]ethanoate; 2,4,6-trinitrophenol

Systemtic Name: methyl 2-acetyloxy-2-[3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]ethanoate; 2,4,6-trinitrophenol Openeye Name: methyl 2-acetoxy-2-[3,4-diacetoxy-5-(6-aminopurin-9-yl)tetrahydrofuran-2-yl]acetate; picric acid CAS Name: 2-acetyloxy-2-[3,4-diacetyloxy-5-(6-aminopurin-9-yl)-2-oxolanyl]acetic acid methyl ester; 2,4,6-trinitrophenol IUPAC Name: methyl 2-acetyloxy-2-[3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]acetate; 2,4,6-trinitrophenol Traditional Name: 2-acetoxy-2-(3,4-diacetoxy-5-adenin-9-yl-tetrahydrofuran-2-yl)acetic acid methyl ester; picric acid Formula: C24H24N8O16 MolecularWeight: 680.49136

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1C(C(OC1C(C(=O)OC)OC(=O)C)N2C=NC3=C2N=CN=C3N)OC(=O)C.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC(=O)OC1C(C(OC1C(C(=O)OC)OC(=O)C)N2C=NC3=C2N=CN=C3N)OC(=O)C.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C18H21N5O9.C6H3N3O7/c1-7(24)29-11-12(14(18(27)28-4)31-9(3)26)32-17(13(11)30-8(2)25)23-6-22-10-15(19)20-5-21-16(10)23;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-6,11-14,17H,1-4H3,(H2,19,20,21);1-2,10H