2-[8-azanyl-2-(1,3-benzodioxol-5-ylcarbonyloxycarbonyl)-6-iodanyl-purin-9-yl]ethanoic acid

Systemtic Name: 2-[8-azanyl-2-(1,3-benzodioxol-5-ylcarbonyloxycarbonyl)-6-iodanyl-purin-9-yl]ethanoic acid Openeye Name: 2-[8-amino-2-(1,3-benzodioxole-5-carbonyloxycarbonyl)-6-iodo-purin-9-yl]acetic acid CAS Name: 2-[8-amino-2-[[1,3-benzodioxol-5-yl(oxo)methoxy]-oxomethyl]-6-iodo-9-purinyl]acetic acid IUPAC Name: 2-[8-amino-2-(1,3-benzodioxole-5-carbonyloxycarbonyl)-6-iodopurin-9-yl]acetic acid Traditional Name: 2-(8-amino-6-iodo-2-piperonyloyloxycarbonyl-purin-9-yl)acetic acid Formula: C16H10IN5O7 MolecularWeight: 511.18437

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C(=O)OC(=O)C3=NC4=C(C(=N3)I)N=C(N4CC(=O)O)N

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)C(=O)OC(=O)C3=NC4=C(C(=N3)I)N=C(N4CC(=O)O)N

InChI

InChI=1S/C16H10IN5O7/c17-11-10-13(22(4-9(23)24)16(18)19-10)21-12(20-11)15(26)29-14(25)6-1-2-7-8(3-6)28-5-27-7/h1-3H,4-5H2,(H2,18,19)(H,23,24)