71587428 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 15 15 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 3 2 4 2 5 2 14 -1 15 -1 18 -1 19 -1 21 -1 22 -1 1 1 1 1 2 2 2 2 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 16 17 24 24 24 25 25 25 26 26 27 27 28 29 30 30 31 31 32 33 10 18 19 20 11 21 22 23 24 34 25 35 26 44 27 45 32 33 30 46 31 47 28 29 34 35 26 28 36 27 29 37 30 38 31 39 32 33 40 41 42 43 34 35 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 24 6 28 26 36 2 1 25 7 29 27 37 2 1 26 8 30 24 38 2 1 27 9 31 25 39 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 2.9511 4.2524 4.1784 2.309 5.8896 3.9409 7.2556 6.6132 8.7236 3.9021 4.9956 6.1974 10.2099 5.8896 6.7556 2.4464 5.6678 3.2601 2 2.642 4.9215 3.5093 3.5833 4.919 7.5646 5.6622 8.5157 5.0236 6.7556 5.4543 9.2588 4.11 5.9466 3.4409 6.2556 4.699 8.1657 6.1229 9.1054 5.1257 4.8794 8.7703 9.5499 7.074 9.3133 6.0685 10.6706 -0.9725 -3.2265 -4.6388 -2.2326 -0.7786 1.9238 -3.8174 2.076 -1.5792 -0.6635 -2.5574 4.0323 -2.9175 0.2214 -1.2786 0.9533 -4.6265 -1.9236 -1.2815 -0.0214 -3.9696 -3.8956 -2.4834 1.7159 -2.8664 2.385 -2.5574 0.7214 -2.2786 3.3632 -3.2265 0.3147 -2.8664 1.0578 -3.8174 2.537 -3.4674 2.7999 -2.3658 3.889 3.1309 -3.6082 -3.7739 2.4909 -1.3876 4.6388 -3.3324 5 6 6 5 24 25 26 27 36 37 8 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 357 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703E03000020000000000000000000000102000000000000000000000000000000001A00000820000814A08002000800000710884000D0088200000020200000080040004801140000200002500005C0000B21024000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimagnesium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimagnesium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimagnesium;[(2<I>R</I>)-2-[(1<I>S</I>)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2<I>H</I>-furan-4-yl] phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimagnesium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimagnesium;[(2R)-2-[(1S)-1,2-bis(oxidanyl)ethyl]-3-oxidanidyl-5-oxidanylidene-2H-furan-4-yl] phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimagnesium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-keto-3-oxido-2H-furan-4-yl] phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C6H9O9P.3Mg/c2*7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;;;/h2*2,4,7-9H,1H2,(H2,11,12,13);;;/q;;3*+2/p-6/t2*2-,4+;;;/m00.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PBSRSWFGYPZDAU-FFIPNUABSA-H Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 577.9050126 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H12Mg3O18P2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 579.08 ReferenceStandardization Structure 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 Bypass - this structure was created from CID 71587428 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C1C(=C(C(=O)O1)OP(=O)([O-])[O-])[O-])O)O.C(C(C1C(=C(C(=O)O1)OP(=O)([O-])[O-])[O-])O)O.[Mg+2].[Mg+2].[Mg+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@@H]([C@@H]1C(=C(C(=O)O1)OP(=O)([O-])[O-])[O-])O)O.C([C@@H]([C@@H]1C(=C(C(=O)O1)OP(=O)([O-])[O-])[O-])O)O.[Mg+2].[Mg+2].[Mg+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 325 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 577.9050126 35 4 4 0 0 0 0 0 5 -1