9912 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 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 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 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 18 20 20 20 22 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 30 13 43 19 21 23 52 31 57 31 14 16 18 15 20 22 17 21 24 19 21 25 17 18 29 30 14 15 32 33 34 35 36 17 19 37 23 38 39 40 41 42 44 45 46 47 48 49 50 51 27 29 31 28 53 30 54 55 56 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 13 1 14 15 32 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 6.0382 2.269 0.5369 8.2594 5.2991 3.567 4.0812 6.6596 2.269 1.403 4.0812 5.2991 5.3704 4.3919 5.6811 3.135 3.135 4.6648 2.269 6.9702 1.403 7.3274 7.9487 2.269 0.5369 4.433 3.567 3.567 5.2991 4.433 4.433 5.1778 4.3713 3.7781 5.6605 5.0672 5.2848 6.9497 6.3564 6.8659 7.7415 7.7889 6.6449 7.9693 8.5626 1.649 2.269 2.889 0.8469 0 0.2269 8.8661 3.0301 3.0301 5.836 4.433 5.2991 3.8372 4.62 1.62 7.8455 14.0918 14.0918 3.4247 5.7382 1.62 3.12 1.8153 11.0918 4.5815 4.3752 5.532 3.12 2.12 2.62 3.62 6.6887 2.12 4.9939 6.895 0.62 3.62 12.5918 12.0918 11.0918 12.0918 10.5918 13.5918 3.9922 4.9949 4.4626 6.1516 5.6193 2.62 7.3084 6.7761 4.5799 4.5324 5.408 3.965 6.2753 6.8076 0.62 0 0.62 4.1569 3.93 3.0831 7.9733 12.4018 10.7818 12.4018 9.9718 14.7118 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 7 7 9 9 10 10 11 11 12 12 13 16 16 26 26 27 28 16 18 17 21 19 21 17 18 29 30 1 17 19 27 29 28 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 548 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000000000000000000000000000001600000002C580000000000005801E000001E00000800000C1CE19E063FB8970C1200A80337F77C0082802D3712A009D821B87CD88A7EFAC0DDB19471886EC723D8D9E69811020C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-purine-2,6-dione;nicotinic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;3-pyridinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[3-[2-hydroxyethyl(methyl)amino]-2-oxidanyl-propyl]-1,3-dimethyl-purine-2,6-dione;pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-xanthine;nicotinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GEPMAHVDJHFBJI-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.19138257 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H26N6O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O.C1=CC(=CN=C1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O.C1=CC(=CN=C1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 152 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.19138257 31 1 0 1 0 0 0 0 2 1