(2S,3S,4R,5R)-5-{6-[(4-Aminobenzyl)Amino]-9H-Purin-9-Yl}-3,4-Dihydroxy-N-Methyltetrahydro-2-Furancarboxamide
[CAS# 152918-26-8]

Identification

• Name: (2S,3S,4R,5R)-5-{6-[(4-Aminobenzyl)Amino]-9H-Purin-9-Yl}-3,4-Dihydroxy-N-Methyltetrahydro-2-Furancarboxamide
• Synonyms: AB-MECA; N6-(4-Aminobenzyl)-9-[5-(methylcarbonyl)-β-D-ribofuranosyl]adenine; N6-(4-Aminobenzyl)-N-methylcarboxamidoadenosine
• Molecular Formula: C₁₈H₂₁N₇O₄
• Molecular Weight: 399.40
• CAS Registry Number: 152918-26-8
• SMILES: O=C(NC)[C@H]4O[C@@H](n2cnc1c(ncnc12)NCc3ccc(N)cc3)[C@H](O)[C@@H]4O
• InChI: 1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
• InChIKey: LDYMCRRFCMRFKB-MOROJQBDSA-N

Properties

• Density: 1.687g/cm³ (Cal.)
• Refractive index: 1.789 (Cal.)