5745355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 7 22 8 23 9 25 10 26 12 30 11 13 24 8 9 14 10 15 11 16 12 17 18 19 20 21 27 28 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 8 9 14 1 1 8 2 7 10 15 1 1 9 3 7 11 16 1 1 10 4 8 12 17 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5.4641 6.3301 4.5981 7.1962 8.9282 2.866 5.4641 6.3301 4.5981 7.1962 3.732 8.0622 2 6.001 6.8671 5.135 6.6592 3.3335 4.1306 8.4607 7.6636 4.9272 6.8671 2.866 4.0611 7.7331 1.69 1.4631 2.31 9.4651 -1.25 1.25 1.25 -1.25 -0.25 0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 -0.25 -0.56 0.56 0.56 -0.56 -0.7249 -0.7249 0.7249 0.7249 -1.56 1.56 0.87 1.56 -1.56 0.2869 -0.56 -0.7869 0.06 6 6 5 5 7 8 9 10 1 2 3 4 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 134 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0623800000000000000000000000000000000000000000000000000000000000000001E00100800000814E18006020002C00200000000000000000000000000000080080000031002008000044000071000110001F070060000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-6-(methylamino)hexane-1,2,3,4,5-pentol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5-,6-,7-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MBBZMMPHUWSWHV-DBRKOABJSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 195.11067264 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H17NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 195.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CNCC(C(C(C(CO)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CNC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 195.11067264 13 4 4 0 0 0 0 0 1 -1