422 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 15 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 10 12 12 12 13 13 14 14 15 15 16 16 5 9 10 11 12 24 13 25 14 26 16 15 27 17 28 17 29 30 13 14 18 15 19 16 20 17 21 22 23 1 1 1 2 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 12 2 13 14 18 3 1 13 3 12 15 19 3 1 14 4 12 16 20 3 1 15 6 13 17 21 3 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 9.4651 6.001 5.135 6.8671 8.5991 4.269 2.5369 3.403 10.3312 9.9651 8.9651 6.001 5.135 6.8671 4.269 7.7331 3.403 6.538 5.672 6.3301 4.8059 8.1316 7.3346 6.538 4.5981 7.404 3.732 2 10.8681 9.6551 0.25 1.25 -1.25 -1.25 -0.25 1.25 0.25 -1.25 0.75 -0.616 1.116 0.25 -0.25 -0.25 0.25 0.25 -0.25 0.56 -0.56 -0.56 0.56 0.7249 0.7249 1.56 -1.56 -1.56 1.56 -0.06 0.44 -1.153 3 3 3 3 12 13 14 15 2 3 4 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 299 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603C02000000000000000000000000000000000000000000000000000000000000001A00000820000814A08002000800000310084000900882000000000000000001400000011016000000004000052000010001CA6C044000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5-tetrakis(oxidanyl)-6-phosphonooxy-hexanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BIRSGZKFKXLSJQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.02463360 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H13O10P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 185 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.02463360 17 4 0 4 0 0 0 0 1 -1