128419 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 15 15 8 8 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 1 2 2 2 2 3 4 5 5 6 6 7 7 8 8 9 10 11 12 15 15 15 16 16 16 17 18 18 19 19 20 3 9 10 13 4 11 12 14 15 16 17 27 18 28 19 29 20 30 31 32 33 34 17 18 21 17 19 22 23 20 24 20 25 26 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 3 17 18 21 1 1 16 4 19 17 22 2 1 18 6 20 15 24 2 1 19 7 16 20 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 3.31 5.9081 3.31 5.042 3.31 5.042 6.7741 6.7741 3.31 2.31 6.7741 5.4081 4.31 6.4081 4.176 5.042 4.176 5.042 5.9081 5.9081 4.176 5.579 4.176 5.579 6.445 6.445 3.31 5.579 7.311 6.7741 2.7731 2 6.7741 5.7181 -2.2965 2.2035 -1.2965 1.7035 0.7035 -2.2965 0.7035 -1.2965 -3.2965 -2.2965 2.7035 3.0695 -2.2965 1.3375 -0.7965 0.7035 0.2035 -1.2965 0.2035 -0.7965 -1.4165 1.0135 0.8235 -1.6065 -0.1065 -0.4865 1.3235 -2.6065 0.3935 -1.9165 -3.6065 -1.7595 3.3235 3.6065 5 5 6 6 15 16 18 19 3 4 6 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 390 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 00000371C0603C03000000000000000000000000000000000000300000000000000000000000001A00000820000814A08002000000000310004000000080000000000000000000000000011002000000004000050000010001C060040000000000000000000200001000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2S,4R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexyl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2S,4R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1<I>R</I>,2<I>S</I>,4<I>R</I>,5<I>S</I>)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2S,4R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2S,4R,5S)-2,3,4,6-tetrakis(oxidanyl)-5-phosphonooxy-cyclohexyl] dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2S,4R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexyl] dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1?,2-,3+,4?,5+,6- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PUVHMWJJTITUGO-WJPCITMWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -5.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.99604987 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H14O12P2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1(C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [C@H]1([C@H](C([C@H]([C@@H](C1O)O)OP(=O)(O)O)O)OP(=O)(O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 214 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.99604987 20 4 4 0 0 0 0 0 1 -1