70684777 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 15 12 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 2 2 9 -1 10 -1 1 1 1 1 3 3 4 4 5 5 6 7 7 8 12 12 13 13 13 14 14 15 16 16 17 6 9 10 11 13 18 14 23 15 24 17 16 25 18 26 27 14 15 19 16 20 17 21 22 18 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 13 3 15 14 19 2 1 14 4 16 13 20 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 6.3866 7.7527 6.0206 3.4383 3.7605 5.5206 4.2518 7.2807 7.2527 6.8866 5.8866 0.5369 5.0206 4.4328 4.7116 4.8396 5.5206 6.3296 5.4065 4.1806 5.2702 5.3536 3.0739 3.6316 4.504 1.0739 0 6.1368 5.7708 3.098 2.3935 4.3581 5.6368 0.5664 4.3581 6.6368 5.2708 7.0028 3.2514 3.098 2.289 4.049 1.3754 4.6368 4.049 2.3406 2.8554 0.9294 1.7221 1.8919 4.9645 0 3.5614 3.5614 5 6 13 14 19 4 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 357 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0603C02000020000000000000000000000100000000000000000000000000000000001A00000820000814A08002000800000710884000D0088200000020200000080040004801140000200002500005C0000B21024000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] phosphate;hydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] phosphate;hydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;[(2<I>R</I>)-2-[(1<I>S</I>)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2<I>H</I>-furan-4-yl] phosphate;hydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] phosphate;hydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;[(2R)-2-[(1S)-1,2-bis(oxidanyl)ethyl]-3-oxidanyl-5-oxidanylidene-2H-furan-4-yl] phosphate;hydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-keto-2H-furan-4-yl] phosphate;hydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H9O9P.Mg.H2O/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;;/h2,4,7-9H,1H2,(H2,11,12,13);;1H2/q;+2;/p-2/t2-,4+;;/m0../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FDQIBYYUEFUCSN-YCWPWOODSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.9783752 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H9MgO10P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.41 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(C1C(=C(C(=O)O1)OP(=O)([O-])[O-])O)O)O.O.[Mg+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C([C@@H]([C@@H]1C(=C(C(=O)O1)OP(=O)([O-])[O-])O)O)O.O.[Mg+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 160 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.9783752 18 2 2 0 0 0 0 0 3 -1