6850756 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 12 1 1 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 27 27 29 29 29 30 30 31 31 32 33 35 35 35 36 36 37 38 16 17 28 28 34 62 34 37 38 14 18 19 15 17 20 16 17 21 15 18 22 24 27 32 33 15 16 39 40 41 42 43 44 45 46 47 48 49 50 23 51 25 28 26 52 26 53 54 55 56 57 30 32 34 31 58 33 59 60 61 36 37 63 38 64 65 66 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 14 8 15 16 39 3 1 15 9 11 14 40 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 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 2.269 0.5369 8.1496 7.2836 10.1502 8.4181 2.6424 4.0812 2.269 1.403 4.0812 9.8817 10.1502 3.135 3.135 2.269 1.403 4.6648 4.3919 2.269 0.5369 9.0157 9.0157 10.7477 9.8817 10.7477 9.8817 8.1496 9.2842 8.4181 8.4181 10.1502 9.2842 9.2842 3.1424 2.1424 3.4514 1.8334 3.2006 3.2006 5.2848 4.9812 4.5845 3.8026 1.649 2.269 2.889 0.8469 0 0.2269 8.4787 11.2847 9.8817 11.2847 9.2617 9.8817 10.5017 7.8812 7.8812 10.6871 9.2842 10.1502 3.5068 1.778 4.0411 1.2438 9.8367 6.8367 11.3588 9.8588 4.12 4.12 1.1775 8.6415 6.8367 8.3367 7.032 8.3588 1.12 8.3367 7.3367 8.8367 7.3367 7.8367 9.592 5.8367 8.8367 8.8588 9.8588 8.8588 10.3588 9.8588 7.3588 10.3588 2.62 2.12 1.12 2.12 0.62 3.62 2.7163 2.7163 1.7653 1.7653 8.9532 6.7202 7.8367 9.3994 10.1813 9.7846 5.8367 5.2167 5.8367 9.3736 9.1467 8.2998 8.5488 8.5488 10.9788 10.1688 7.3588 6.7388 7.3588 2.43 0.81 2.43 0 4.74 3.2179 3.2179 1.5737 1.5737 8 8 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 7 7 12 12 13 13 14 15 22 23 24 25 29 29 30 31 35 35 36 37 38 22 24 32 33 16 11 23 25 26 26 30 32 31 33 36 37 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 594 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000001220000002C58B000000000004001F800001E00000800000C28E19A063F8C930C1640A80239F7FC0082882135222009D821BE6CD88C66FAC4FDBB9679A8EEC733C8F9C69811020C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 furan;1-methylpyridin-1-ium-3-carboxylate;nicotinic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 furan;1-methyl-3-pyridin-1-iumcarboxylate;3-pyridinecarboxylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 furan;nicotinic acid;trigonelline;1,3,7-trimethyl-4,5-dihydropurine-2,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C8H12N4O2.C7H7NO2.C6H5NO2.C4H4O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-8-4-2-3-6(5-8)7(9)10;8-6(9)5-2-1-3-7-4-5;1-2-4-5-3-1/h4-6H,1-3H3;2-5H,1H3;1-4H,(H,8,9);1-4H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GCXWWLLWAMSGEL-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.20194725 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H28N6O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 164 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.20194725 38 2 0 2 0 0 0 0 4 -1