70270986 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 8 8 8 8 7 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 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 23 23 24 25 26 26 27 29 29 30 31 14 15 12 45 13 46 20 53 16 19 23 14 22 24 24 25 22 30 27 31 28 30 28 57 58 13 14 32 15 33 34 20 35 17 21 36 18 37 38 19 39 40 41 42 43 44 26 27 25 47 48 49 50 28 29 51 52 31 54 55 56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 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 1 1 1 1 1 2 2 1 1 1 1 1 1 12 2 14 13 32 2 1 13 3 12 15 33 1 1 14 1 6 12 34 1 1 15 1 13 20 35 1 1 16 5 17 21 36 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 4.4775 1.9395 3.2213 6.2021 3.0165 3.2152 3.2152 1.403 4.6916 0.5369 1.403 2.9395 3.5287 3.5259 4.4792 3.8255 4.6345 4.3255 3.3255 5.2892 3.8255 2.269 2.0654 3.7988 2.269 2.9595 4.6916 1.403 2.9595 0.5369 3.8255 2.659 3.9678 3.9635 5.0311 4.378 4.9445 5.2009 4.932 4.2607 3.3903 2.7191 5.6368 4.844 1.6304 3.637 1.8739 1.4758 2.257 4.4188 2.4226 5.2285 6.7043 2.4226 0 3.8255 0.866 1.9399 4.3726 4.877 6.6349 5.5507 13.3013 3.1147 1.5053 3.31 10.2135 1.81 0.31 4.8753 5.6833 4.0652 5.3726 12.7135 13.3013 14.2524 14.2524 5.959 11.7135 2.81 12.9923 2.31 1.81 11.2135 11.2135 1.31 10.2135 2.81 9.7135 5.4282 6.1209 3.6261 5.0902 12.432 12.7644 13.5535 14.3813 14.869 14.869 14.3813 6.4724 6.3905 5.4145 7.0949 13.5819 12.8007 12.4026 2.31 11.5235 11.5235 5.9142 9.9035 3.12 9.0935 0 0 8 8 8 8 8 8 8 8 8 8 6 6 5 5 3 8 8 8 8 8 8 6 6 7 7 8 8 9 9 10 10 12 13 14 15 16 21 21 22 25 26 29 22 24 24 25 22 30 27 31 28 30 2 3 6 20 21 26 27 25 28 29 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 482 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000000162C480002C580000000000005801FE00001E00100800000C3CE19F063FF0BF4C1600A0033667640082802D3112A009D8203874988B78E2C0D9D19E64086F8002DBC827F0B0820E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol;3-(1-methylpyrrolidin-2-yl)pyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;3-(1-methyl-2-pyrrolidinyl)pyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;3-(1-methylpyrrolidin-2-yl)pyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;3-(1-methylpyrrolidin-2-yl)pyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;3-(1-methylpyrrolidin-2-yl)pyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-adenin-9-yl-5-methylol-tetrahydrofuran-3,4-diol;nicotine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H13N5O4.C10H14N2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);2,4,6,8,10H,3,5,7H2,1H3/t4-,6-,7-,10-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GXDQRUABXSGKQL-MCDZGGTQSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.21245237 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H27N7O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCCC1C2=CN=CC=C2.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCCC1C2=CN=CC=C2.C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 156 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.21245237 31 5 4 1 0 0 0 0 2 -1