21597501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 15 15 8 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 6 -1 8 -1 9 -1 1 1 1 1 2 2 2 2 3 5 5 11 11 11 12 12 12 13 14 14 15 15 15 3 4 6 7 4 8 9 10 12 14 24 13 14 15 13 16 17 18 19 20 21 22 23 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 11 14 15 13 18 12 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 7.7331 9.4651 6.8671 8.5991 2.5369 7.2331 8.2331 10.3312 9.9651 8.9651 4.269 6.001 5.135 3.403 4.269 6.3996 5.6025 5.135 3.0044 3.8015 4.889 4.269 3.649 2 0.06 0.06 -0.44 0.56 0.06 0.926 -0.806 -0.44 0.926 -0.806 0.06 0.06 -0.44 -0.44 1.06 0.5349 0.5349 -1.06 -0.9149 -0.9149 1.06 1.68 1.06 -0.25 -3 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 297 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0603C03000000000000000000000000000000000000000000000000000000000000001A00000820000C00A080020200000003108042204200800000000000000008000000000014000001000050000000000010000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [[(E)-4-hydroxy-3-methyl-but-2-enoxy]-oxido-phosphoryl] phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [[(<I>E</I>)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [[(E)-3-methyl-4-oxidanyl-but-2-enoxy]-oxidanidyl-phosphoryl] phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [[(E)-4-hydroxy-3-methyl-but-2-enoxy]-oxido-phosphoryl] phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3/b5-2+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MDSIZRKJVDMQOQ-GORDUTHDSA-K Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.97726624 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C5H9O8P2-3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.07 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCOP(=O)([O-])OP(=O)([O-])[O-])CO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])/CO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 142 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.97726624 15 0 0 0 1 1 0 0 1 -1