23424000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 11 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 4 -1 1 2 2 3 3 4 5 5 6 6 7 8 8 8 9 9 10 11 11 12 4 8 13 9 18 10 11 19 12 20 13 9 10 14 11 15 12 16 17 13 7 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 8 2 9 10 14 3 1 9 3 8 11 15 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2 5.3122 3.6372 2.7431 5.3692 3.4154 5.591 4.5032 4.5032 3.6942 5.3692 4.0032 5.0032 5.0556 3.9663 5.5813 5.9798 3.6372 5.9062 3.6676 -0.8958 -0.5357 1.5521 -0.2266 2.5521 -2.2957 -2.2957 0.0521 1.0521 -0.5357 1.5521 -1.4867 -1.4867 0.3336 0.7421 0.9695 1.6598 2.1721 2.8621 -2.8621 3 3 8 9 10 3 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 237 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 3 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 0000037180603820000000000000000000000000000100000000000000000000000000000000001A00000800000814A08002000800000600880000D0080200000020200000080040004801140000200002500005C0000B21024000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-olate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-olate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-olate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;2-[1,2-bis(oxidanyl)ethyl]-4-oxidanyl-5-oxidanylidene-2H-furan-3-olate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;2-(1,2-dihydroxyethyl)-4-hydroxy-5-keto-2H-furan-3-olate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 PPASLZSBLFJQEF-UHFFFAOYSA-M Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 198.014032 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C6H7NaO6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 198.105949 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 110 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 198.014032 13 2 0 2 0 0 0 0 2 2