497-15-4 Purity
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Specification
The molecular formula of Garamine is C13H27N3O6.
The molecular weight of Garamine is 321.37 g/mol.
The IUPAC name of Garamine is (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.
The InChI of Garamine is InChI=1S/C13H27N3O6/c1-13(20)4-21-12(9(19)11(13)16-2)22-10-6(15)3-5(14)7(17)8(10)18/h5-12,16-20H,3-4,14-15H2,1-2H3/t5-,6+,7+,8-,9+,10-,11+,12+,13-/m0/s1.
The InChIKey of Garamine is ONKJLIUSEXIAKL-QUDADGMASA-N.
The canonical SMILES of Garamine is CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)O)N)N)O.
The isomeric SMILES of Garamine is C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O)N)N)O.
The XLogP3-AA value of Garamine is -4.3.
Garamine has 7 hydrogen bond donor counts.
The topological polar surface area of Garamine is 163 Ų.