890 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 31 31 32 32 33 33 34 34 35 35 36 12 23 24 30 11 21 22 29 10 19 20 28 9 17 18 27 8 15 16 26 7 13 14 25 36 35 34 33 32 31 43 44 45 46 47 48 49 50 51 52 53 54 32 33 37 34 38 35 39 36 40 36 41 42 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 1 1 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 6.8671 4.269 8.5991 3.403 7.7331 5.135 6.001 7.7331 4.269 7.7331 4.269 6.001 4.269 5.635 8.7331 7.7331 2.5369 2.903 9.0991 8.0991 4.269 3.269 6.3671 7.7331 4.635 6.7331 3.903 9.4651 5.269 7.3671 6.001 5.135 6.8671 5.135 6.8671 6.001 6.538 5.135 7.404 5.135 7.404 6.538 4.269 5.325 9.0431 8.27 2 2.283 9.7191 8.4091 3.732 2.959 6.6771 7.7331 2.5 2 0.5 -0.5 -2 -2.5 -2 -1 -1 1 1 2 -3 -3.366 -2 -3 0 -1.366 1.366 -0.366 3 2 3.366 3 -1.634 -2 0.366 0 2 1.634 1 0.5 0.5 -0.5 -0.5 -1 1.31 1.12 0.19 -1.12 -0.19 -1.31 -3.62 -3.903 -2.5369 -3.31 -0.31 -1.366 1.366 -0.903 3.31 2.5369 3.903 3.62 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 818 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 24 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 12 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E0603E03800000000000000000000000000000000000300000000000000000000000001A00000820000814A08002000000000110004000000080000000000000000000000000010002000000000000050000000001C060040000000000000000000200001000008000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 IMQLKJBTEOYOSI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -10.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 659.861371 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C6H18O24P6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 660.035292 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 401 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 659.861371 36 0 0 0 0 0 0 0 1 1