2-[[[9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid

Systemtic Name: 2-[[[9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid Openeye Name: 2-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]methyl]benzoic acid CAS Name: 2-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-purinyl]amino]methyl]benzoic acid IUPAC Name: 2-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid Traditional Name: 2-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]purin-6-yl]amino]methyl]benzoic acid Formula: C18H19N5O6 MolecularWeight: 401.37336

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)CNC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)C(=O)O

Isomeric SMILES

C1=CC=C(C(=C1)CNC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=O)O

InChI

InChI=1S/C18H19N5O6/c24-6-11-13(25)14(26)17(29-11)23-8-22-12-15(20-7-21-16(12)23)19-5-9-3-1-2-4-10(9)18(27)28/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,27,28)(H,19,20,21)/t11-,13-,14-,17-/m1/s1