15983957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 15 15 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 5 -1 7 -1 8 -1 1 1 1 1 2 2 2 2 3 10 10 10 10 11 11 12 12 13 13 13 14 14 3 4 5 6 4 7 8 9 11 11 12 15 16 17 18 13 14 19 20 21 22 23 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 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 6.3301 8.0622 5.4641 7.1962 5.8301 6.8301 8.9282 8.5622 7.5622 3.732 4.5981 2.866 2 2.866 3.3335 4.1306 4.9966 4.1996 1.69 1.4631 2.31 3.403 2.3291 -0.067 -0.067 -0.567 0.433 0.799 -0.933 -0.567 0.799 -0.933 -0.567 -0.067 -0.067 -0.567 0.933 -1.0419 -1.0419 0.408 0.408 -0.0301 -0.877 -1.1039 1.243 1.243 -3 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 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603803000000000000000000000000000000000000000000000000000000000000001A00000020000C00A080020200000001108042004200800000002000000000000000080000000001000000000440000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-methylbut-3-enoxy(oxido)phosphoryl] phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-methylbut-3-enoxy(oxido)phosphoryl] phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-methylbut-3-enoxy(oxido)phosphoryl] phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-methylbut-3-enoxy(oxido)phosphoryl] phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-methylbut-3-enoxy(oxidanidyl)phosphoryl] phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-methylbut-3-enoxy(oxido)phosphoryl] phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/p-3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NUHSROFQTUXZQQ-UHFFFAOYSA-K Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.98235162 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H9O7P2-3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 243.07 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)CCOP(=O)([O-])OP(=O)([O-])[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)CCOP(=O)([O-])OP(=O)([O-])[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 122 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.98235162 14 0 0 0 0 0 0 0 1 -1