70540809 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 16 8 8 8 8 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 20 21 21 22 22 22 23 23 23 24 24 24 21 22 12 14 11 31 13 32 15 34 12 16 17 17 18 16 20 19 21 35 19 20 12 13 25 26 14 27 15 28 29 30 18 33 19 36 37 38 23 24 39 40 41 42 43 44 45 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 11 3 12 13 25 1 1 12 2 6 11 26 1 1 13 4 11 14 27 1 1 14 2 13 15 28 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 3.732 7.6726 5.1346 6.4164 9.3972 6.4103 6.4103 4.5981 4.5981 3.732 6.1346 6.721 6.7238 7.6743 8.4843 5.4641 6.9939 5.4641 4.5981 3.732 3.732 2.866 2.866 2 5.8541 6.1085 6.1116 8.2262 8.8319 8.0391 4.8255 6.8321 7.6139 9.8994 5.135 3.1951 3.52 3.1215 2.866 2.246 2.866 3.486 2.31 1.4631 1.69 -3.3924 2.1702 2.6746 4.4324 3.3482 0.9123 -0.6972 1.1076 -1.8924 -0.3925 2.6728 1.8628 3.4808 3.1702 3.7566 0.6075 0.1075 -0.3925 -0.8925 0.6075 -2.3925 -3.8924 -4.8924 -3.3924 3.2257 1.7669 3.5789 2.8877 4.27 4.188 3.212 4.8924 0.1075 3.7118 -2.2024 0.9175 -1.8098 -2.5001 -3.2724 -4.8924 -5.5124 -4.8924 -2.8555 -3.0824 -3.9294 8 8 8 8 8 8 8 8 6 5 6 5 8 8 6 6 7 7 8 8 10 10 11 12 13 14 16 18 16 17 17 18 16 20 19 20 3 6 4 15 18 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 421 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073B8004000000000000000000000000001624000002C000000000000005801F800001E0410080000081CE5D70687F0BFCC1608A0010661640080802D5110B00150A028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(isopropylsulfanylmethylamino)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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(propan-2-ylthio)methylamino]-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>S</I>,4<I>R</I>,5<I>R</I>)-2-(hydroxymethyl)-5-[6-(propan-2-ylsulfanylmethylamino)purin-9-yl]oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propan-2-ylsulfanylmethylamino)purin-9-yl]oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propan-2-ylsulfanylmethylamino)purin-9-yl]oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-[6-[(isopropylthio)methylamino]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H21N5O4S/c1-7(2)24-6-18-12-9-13(16-4-15-12)19(5-17-9)14-11(22)10(21)8(3-20)23-14/h4-5,7-8,10-11,14,20-22H,3,6H2,1-2H3,(H,15,16,18)/t8-,10-,11-,14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZWPVCWFFRVNBQU-IDTAVKCVSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.13142534 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H21N5O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.42 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)SCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)SCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 151 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.13142534 24 4 4 0 0 0 0 0 1 -1