193758 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 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 6 22 7 23 9 24 12 25 8 20 21 7 8 13 9 14 11 15 10 16 11 12 17 18 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 6 1 8 7 13 2 1 7 2 9 6 14 2 1 8 5 11 6 15 2 1 9 3 7 10 16 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 2.5369 4.269 6.001 6.001 2.5369 3.403 4.269 3.403 5.135 5.135 4.269 6.001 3.403 4.8059 3.403 5.672 4.269 6.6116 6.2131 2.5369 2 2.5369 4.8059 6.538 6.538 1 2 1 -2 -1 0.5 1 -0.5 0.5 -0.5 -1 -1 1.12 1.31 -1.12 0.19 -1.62 -1.1077 -0.4174 -1.62 -0.69 1.62 2.31 0.69 -2.31 6 5 6 6 6 7 8 9 1 2 5 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 194 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623800000000000000000000000000000000000000200000000000000000000000001E00100800000C3CE1800600000040020080022042000080000020000000088000000803140200810000500007D000091003F0E0240000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,2<I>S</I>,3<I>R</I>,6<I>S</I>)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,3R,6S)-6-azanyl-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,3R,6S)-6-amino-4-methylol-cyclohex-4-ene-1,2,3-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XPHOBMULWMGEBA-VZFHVOOUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 175.08445790 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H13NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 175.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(C(C(C1N)O)O)O)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 175.08445790 12 4 4 0 0 0 0 0 1 -1