69507 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 5 5 6 7 7 8 9 11 11 11 12 12 13 13 14 14 15 16 16 4 8 9 10 11 22 12 23 14 13 26 15 16 27 28 29 12 13 17 14 18 15 19 20 21 16 24 25 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 2 13 12 17 2 1 12 3 11 14 18 1 1 13 5 11 15 19 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 3.403 6.8671 6.001 4.269 7.7331 8.5991 10.3312 2.5369 2.903 3.903 6.8671 6.001 7.7331 5.135 8.5991 9.4651 6.3301 6.538 8.27 4.7365 5.5335 6.3301 5.4641 9.8637 9.0666 8.27 10.8681 2 3.213 -0.25 -1.25 1.25 0.25 1.25 -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 -0.7249 -0.7249 -1.56 1.56 0.7249 0.7249 1.56 0.06 -0.44 1.153 6 5 6 11 12 13 2 3 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 273 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 00000371C0603C02000000000000000000000000000000000000000000000000000000000000001A00000820000814A08002000000000310084080100082000000000000000001400000011016000000004000052000010001CA64040000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxo-hexyl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-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>)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S)-2,3,4,6-tetrakis(oxidanyl)-5-oxidanylidene-hexyl] dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-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/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GSXOAOHZAIYLCY-HSUXUTPPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4.3 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(=O)CO)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(=O)CO)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 3 3 0 0 0 0 0 1 -1