513472 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 34 35 8 8 8 8 8 8 8 8 7 6 6 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 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 18 18 10 15 12 28 14 31 15 32 16 33 17 34 18 35 17 11 26 27 11 14 19 12 20 13 21 15 22 23 16 24 17 18 25 29 30 1 1 1 1 1 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 1 1 1 1 1 10 1 14 11 19 2 1 11 9 10 12 20 1 1 12 2 13 11 21 2 1 14 3 10 16 24 1 1 15 1 4 13 17 1 1 16 5 14 18 25 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 34 35 5.135 2.5369 6.001 4.769 6.8671 2.769 8.5991 4.269 4.269 5.135 4.269 3.403 3.403 6.001 4.269 6.8671 3.769 7.7331 5.8711 4.8059 3.403 2.7924 3.1909 6.538 6.3301 3.732 4.8059 2 8.1316 7.3346 6.538 5.389 7.404 2.459 9.136 -0.289 1.211 2.211 -1.655 -0.289 -1.655 0.711 -2.521 2.211 0.711 1.211 0.711 -0.289 1.211 -0.789 0.711 -1.655 1.211 0.286 1.521 1.331 -0.1813 -0.8716 1.521 0.401 2.521 2.521 0.901 1.686 1.686 2.521 -1.655 -0.599 -2.1919 1.021 5 5 6 6 5 5 10 11 12 14 15 16 19 9 2 3 4 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 313 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723C00000000000000000000000000000000000000240000000000000000000000001E0010080000083CE18006000800400600080000900802000000000000000081400000131012008004034000071000070001FAF9A59000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-5-amino-2,4-dihydroxy-6-[(1<I>R</I>,2<I>R</I>)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4S,5R,6R)-5-azanyl-2,4-bis(oxidanyl)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CERZMXAJYMMUDR-YOQZMRDMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.09541650 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H17NO8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 174 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.09541650 18 6 6 0 0 0 0 0 1 -1