Agrocin 84
[CAS# 59111-78-3]

Identification

• Name: Agrocin 84
• Synonyms: [(3R,4R,5S)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Oxy-N-[9-[(3S,5S)-5-[[[[(2S,3R)-2,3-Dihydroxy-4-Methyl-Pentanoyl]Amino]-Hydroxy-Phosphoryl]Oxymethyl]-3-Hydroxy-Tetrahydrofuran-2-Yl]Purin-6-Yl]Phosphonamidic Acid; [(3R,4R,5S)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-Dihydroxy-2-Tetrahydrofuranyl]Oxy-N-[9-[(3S,5S)-5-[[[[(2S,3R)-2,3-Dihydroxy-4-Methyl-1-Oxopentyl]Amino]-Hydroxyphosphoryl]Oxymethyl]-3-Hydroxy-2-Tetrahydrofuranyl]-6-Purinyl]Phosphonamidic Acid; [(3R,4R,5S)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-Dihydroxy-Oxolan-2-Yl]Oxy-N-[9-[(3S,5S)-5-[[[[(2S,3R)-2,3-Dihydroxy-4-Methyl-Pentanoyl]Amino]-Hydroxy-Phosphoryl]Oxymethyl]-3-Hydroxy-Oxolan-2-Yl]Purin-6-Yl]Phosphonamidic Acid
• Molecular Formula: C₂₂H₃₆N₆O₁₆P₂
• Molecular Weight: 702.50
• CAS Registry Number: 59111-78-3
• SMILES: [N]1(C2=C(N=C1)C(=NC=N2)N[P](OC3O[C@H]([C@H](O)[C@H]3O)[C@H](O)CO)(=O)O)C4O[C@@H](C[C@@H]4O)CO[P](=O)(O)NC(=O)[C@@H](O)[C@H](O)C(C)C
• InChI: 1S/C22H36N6O16P2/c1-8(2)13(32)15(34)20(36)27-45(37,38)41-5-9-3-10(30)21(42-9)28-7-25-12-18(23-6-24-19(12)28)26-46(39,40)44-22-16(35)14(33)17(43-22)11(31)4-29/h6-11,13-17,21-22,29-35H,3-5H2,1-2H3,(H2,27,36,37,38)(H2,23,24,26,39,40)/t9-,10-,11+,13+,14+,15-,16+,17-,21?,22?/m0/s1
• InChIKey: FIMRCGIHIAIVOL-DUQSPLRMSA-N

Properties

• Density: 2.076g/cm³ (Cal.)