439958 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 15 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 8 9 11 11 11 12 12 13 13 14 14 15 15 16 5 8 9 10 11 23 12 24 13 25 15 14 27 16 28 29 12 13 17 14 18 15 19 16 20 21 22 26 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 2 12 13 17 1 1 12 3 11 14 18 1 1 13 4 11 15 19 1 1 14 6 16 12 20 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 28 29 3.403 6.8671 7.7331 6.001 4.269 8.5991 10.3312 2.5369 2.903 3.903 6.8671 7.7331 6.001 8.5991 5.135 9.4651 6.3301 8.27 6.538 8.0622 4.7365 5.5335 6.3301 8.27 5.4641 9.4651 9.136 2 3.213 -0.25 -1.25 1.25 1.25 0.25 -1.25 -0.25 -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 0.87 -1.56 -0.44 1.153 6 6 5 6 11 12 13 14 2 3 4 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 263 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 6 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 00000371C0603C02000000000000000000000000000000000000000000000000000000000000001A00000820000814A08002000000000310084008108082000000000000000001400000011016000000004000052000010001CA6C044000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-hexyl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S,5R)-2,3,4,5-tetrakis(oxidanyl)-6-oxidanylidene-hexyl] dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-keto-hexyl] dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VFRROHXSMXFLSN-SLPGGIOYSA-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 2021.10.14 260.02971899 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H13O9P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 165 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.02971899 16 4 4 0 0 0 0 0 1 -1