24867516 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 8 8 8 8 8 8 7 7 7 7 7 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 6 -1 12 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 15 15 16 16 17 17 18 19 20 22 23 23 23 24 24 25 25 26 26 27 27 28 28 21 23 14 16 13 36 15 37 17 39 12 12 14 18 19 19 20 18 22 21 22 29 14 15 30 31 16 32 17 33 34 35 20 38 21 40 24 41 42 25 26 27 43 28 44 29 45 29 46 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 13 3 14 15 30 1 1 14 2 8 13 31 1 1 15 4 16 13 32 2 1 16 2 15 17 33 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 3.732 6.8066 4.2686 5.5504 8.5312 2 3.732 5.5443 5.5443 3.732 2.866 2.866 5.2686 5.855 5.8578 6.8083 7.6183 4.5981 6.1279 4.5981 3.732 2.866 2.866 2.866 3.732 2 3.732 2 2.866 4.9861 6.2926 5.2456 7.3602 7.9659 7.1731 3.9595 5.966 6.7479 9.0334 2.3291 2.654 2.2554 4.269 1.4631 4.269 1.4631 -0.8925 3.1702 3.6746 5.4324 4.3482 -5.8924 -5.8924 1.9123 0.3028 2.1075 0.6075 -5.3924 3.6728 2.8628 4.4808 4.1702 4.7566 1.6076 1.1076 0.6075 0.1075 1.6076 -1.3924 -2.3925 -2.8925 -2.8925 -3.8924 -3.8924 -4.3924 3.1209 2.4236 4.5789 3.8877 5.27 5.188 4.212 5.8924 1.1076 4.7118 1.9176 -0.8098 -1.5001 -2.5824 -2.5824 -4.2024 -4.2024 8 8 8 8 8 8 8 8 6 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 13 14 15 16 18 20 24 24 25 26 27 28 18 19 19 20 18 22 21 22 3 8 4 17 20 21 25 26 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 577 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8004000000000000000000000000001624000003C400000000000005801FC00001E04040800000C1CE5DF06B5F1BF1C5608A1032663670082D02D711AB029D83428749A8B7822E0D9D19E640C6F8002FBC827F0B0020E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]tetrahydrofuran-3,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylthio]-9-purinyl]oxolane-3,4-diol 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>R</I>,5<I>R</I>)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5R)-2-methylol-5-[6-[(4-nitrobenzyl)thio]purin-9-yl]tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13+,14-,17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DYCJFJRCWPVDHY-ABYLEIOUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.08995445 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H17N5O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@H]([C@H](O4)CO)O)O)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 185 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.08995445 29 4 4 0 0 0 0 0 1 -1