6532796 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 16 16 15 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 4 1 5 1 6 1 7 1 9 -1 13 -1 17 -1 18 -1 1 1 1 1 2 2 2 2 3 3 3 3 8 12 16 20 20 20 21 22 22 23 23 24 25 25 25 26 26 27 29 29 30 30 31 32 32 33 33 35 35 35 36 9 10 11 23 13 14 15 26 8 17 18 19 32 34 36 21 24 42 28 28 33 24 27 29 28 30 32 27 31 37 31 38 34 36 39 40 41 34 35 43 44 45 46 1 2 2 1 1 2 2 1 1 1 1 2 1 2 2 1 1 1 2 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 21 -1 20 28 22 25 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 6.3301 9.7942 3.732 6.3301 11.5263 2.866 2.232 3.732 6.8301 5.4641 5.8301 2.866 10.6603 10.2942 9.2942 2 3.732 2.732 4.732 6.3301 6.3301 5.4641 7.1962 7.1962 4.5981 8.9282 8.0622 5.4641 8.0622 3.732 8.9282 4.5981 4.5981 3.732 4.5981 2.866 8.0622 8.0622 9.4651 5.2087 4.8101 5.7932 3.9781 4.5981 5.2181 2.866 2.134 2.134 1.634 3.866 2.134 3.134 2.5 0.634 3 2.634 1.268 -2.866 2.634 1.268 3 -1.366 2.634 1.634 1.634 0.134 -0.866 -2.366 1.634 0.634 -0.866 1.634 2.134 -1.366 0.134 -1.366 0.634 0.134 -2.866 -2.366 -3.866 -0.866 2.754 -0.486 0.324 0.0263 0.7166 0.444 -3.866 -4.486 -3.866 -0.246 8 8 8 8 8 8 23 23 24 26 26 29 24 27 29 27 31 31 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1100 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 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 00000371C0733C32600000000000000000000000000000000000304000000000000000010000001E04180020000C0CA1D00233C182620112A843AE72E4F0D2044020020018881D3064D808243288919180300062980008C9071800000000040000400001000008000080000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;4-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonatooxymethyl)-2-pyridylidene]hydrazino]benzene-1,3-disulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;4-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonatooxymethyl)-2-pyridinylidene]hydrazinyl]benzene-1,3-disulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;4-[(2<I>E</I>)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonatooxymethyl)pyridin-2-ylidene]hydrazinyl]benzene-1,3-disulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;4-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonatooxymethyl)pyridin-2-ylidene]hydrazinyl]benzene-1,3-disulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;4-[(2E)-2-[4-methanoyl-6-methyl-5-oxidanylidene-3-(phosphonatooxymethyl)pyridin-2-ylidene]hydrazinyl]benzene-1,3-disulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;4-[(N'E)-N'-[4-formyl-5-keto-6-methyl-3-(phosphatomethyl)-2-pyridylidene]hydrazino]benzene-1,3-disulfonate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H14N3O12PS2.4Na/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28;;;;/h2-5,16H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28);;;;/q;4*+1/p-4/b17-14+;;;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZNPHTQDEBMCNDG-ISDYKLSPSA-J Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 598.90342924 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H10N3Na4O12PS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 599.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC(=NNC2=C(C=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=C(C1=O)C=O)COP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=N/C(=N/NC2=C(C=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])/C(=C(C1=O)C=O)COP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 275 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 598.90342924 36 0 0 0 1 1 0 0 5 -1