91431 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 17 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 27 8 20 9 21 10 25 12 26 13 11 22 23 9 10 14 11 15 12 16 13 17 18 19 24 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 2 9 10 14 1 1 9 3 8 11 15 1 1 10 4 8 12 16 1 1 11 7 13 9 17 2 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 2.635 3.135 4.001 2.269 0.5369 5.7331 5.7331 3.135 4.001 2.269 4.8671 1.403 4.8671 2.5981 4.538 2.8059 4.8671 1.8015 1.0044 2.5981 3.4641 6.27 5.7331 4.3301 1.732 0 3.635 0 5.31 2.81 2.81 3.81 5.81 3.81 4.31 3.81 3.81 4.31 4.31 5.31 4.62 3.5 3.5 3.69 4.785 4.785 5.62 2.5 4.12 3.19 5.62 2.5 4.12 0 5 5 6 6 8 9 10 11 2 3 4 7 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 142 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 6 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0623800040000000000000000000000000000000000000000000000000000000000001E0010080000083CE18006000000400200080008108000000000000000000081800000031016008000004000073000010001FA5C014000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxy-hexanal;hydrochloride IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrochloride IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrochloride IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R,3R,4S,5R)-2-azanyl-3,4,5,6-tetrakis(oxidanyl)hexanal;hydrochloride IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxy-hexanal;hydrochloride InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C6H13NO5.ClH/c7-3(1-8)5(11)6(12)4(10)2-9;/h1,3-6,9-12H,2,7H2;1H/t3-,4+,5+,6+;/m0./s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 CBOJBBMQJBVCMW-BTVCFUMJSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 215.05605 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C6H14ClNO5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 215.63206 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(C(C(C(C=O)N)O)O)O)O.Cl SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C([C@H]([C@H]([C@@H]([C@H](C=O)N)O)O)O)O.Cl Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 124 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 215.05605 13 4 4 0 0 0 0 0 2 11