439924 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 31 32 33 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 10 11 8 25 9 26 12 30 18 10 13 14 18 32 33 9 10 19 11 20 21 12 22 23 24 15 27 16 28 17 18 17 29 31 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 8 2 10 9 19 2 1 9 3 8 11 20 1 1 10 1 6 8 21 1 1 11 1 9 12 22 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 31 32 33 3.7891 6.3582 5.6859 2.5158 2 4.5981 2.866 5.4071 5.0981 4.5981 4.0981 3.5103 3.732 5.4641 3.732 5.4641 4.5981 2.866 5.5041 5.7104 5.1505 3.4857 3.3394 4.0675 6.8189 5.4337 3.1951 6.001 6.001 2.1513 4.5981 2.3291 3.403 -1.2857 -0.9766 -3.0457 -2.9412 1.8021 0.3021 3.3021 -1.2857 -2.2367 -0.6979 -2.2367 -3.0457 0.8021 0.8021 1.8021 1.8021 2.3021 2.3021 -0.6733 -2.1397 -0.4164 -2.1397 -3.6417 -3.3175 -1.3915 -3.6121 0.4921 0.4921 2.1121 -3.4428 2.9221 3.6121 3.6121 8 8 6 6 5 5 8 8 8 8 6 6 8 9 10 11 13 14 15 16 13 14 2 3 6 12 15 16 17 17 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 314 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07338000000000000000000000000000001200000002C0000000000000000018000001E00100800000C14E19A063C80934C1600A8023177540082802035022008D8213864D80B30FAC0D5918E6188678000DBC9C6F831020C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-3-pyridin-1-iumcarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JLEBZPBDRKPWTD-TURQNECASA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.09809658 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H15N2O5+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C[N+](=C1)C2C(C(C(O2)CO)O)O)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 117 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.09809658 18 4 4 0 0 0 0 0 1 2