69323431 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 8 8 8 8 7 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 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 24 24 25 26 27 27 28 28 28 29 29 30 31 32 33 33 35 35 36 16 17 14 53 15 54 22 58 16 23 25 13 24 50 25 26 23 30 30 31 12 32 12 34 64 18 19 37 15 16 38 17 39 40 22 41 20 42 43 21 44 45 21 46 47 48 49 51 52 26 27 29 55 31 28 33 32 56 57 35 59 34 60 34 36 61 36 62 63 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 14 2 16 15 38 2 1 15 3 14 17 39 1 1 16 1 5 14 40 3 1 17 1 15 22 41 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 8.8374 11.1834 11.1872 9.7897 9.1131 4.0704 9.1131 7.3009 6.4349 4.4862 4.6553 3.9862 3.4012 10.3754 10.3771 9.4238 9.4266 3.6091 2.4067 2.7431 2 9.1192 8.1669 5.0485 9.6968 8.1669 5.9996 6.2075 4.8406 6.4349 7.3009 5.4643 6.7427 5.5688 5.5837 6.5348 4.0001 10.2774 10.9291 8.8113 8.8144 4.1988 3.8613 1.817 2.5356 3.1075 2.2824 1.6356 1.463 3.8788 8.7384 8.5713 11.7502 11.7531 10.3168 6.536 6.7823 9.5991 4.2509 7.3009 7.3324 5.4548 6.9955 3.3696 0.0832 -1.0087 1.1669 2.5848 -1.6774 1.2608 -3.2868 -1.4821 -2.9821 -0.2797 -1.8888 -1.1457 2.004 -0.4195 0.5805 -0.7268 0.8912 2.9821 1.8995 3.4821 2.813 1.8428 -1.9821 1.4687 -2.4821 -2.9821 1.1597 0.1816 2.4469 -1.9821 -3.4821 -0.4876 1.8288 -1.4821 3.116 2.807 2.1645 -1.0317 0.2981 -0.8228 0.9892 2.7905 3.5485 1.7079 1.293 3.9837 3.897 3.3146 2.5031 0.6711 2.332 1.5526 -0.7575 0.9138 -2.4821 -0.3442 0.4138 3.1748 2.6385 -4.1021 1.6372 3.7224 3.2218 -1.2105 8 8 8 8 8 8 8 8 8 8 8 8 5 5 3 6 8 8 8 8 8 8 8 8 8 5 5 7 7 8 8 9 9 10 10 11 11 14 15 16 17 23 24 24 26 27 29 32 33 35 23 25 25 26 23 30 30 31 12 32 12 34 2 3 5 22 26 27 29 31 33 35 34 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 732 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BF8000000000000000000000000000001E2C488003C400000000000005801FE00001E00180800000C3CE19F063DF0BFCE1600A2033667640082842D3112A019F8A03874988B78A2C0D9D19E64086F9002DBC827F0B0820E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4S,5R)-2-[2-[5-[[2-(cyclopentylamino)phenyl]methyl]-2H-triazol-4-yl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4S,5R)-2-[2-[5-[[2-(cyclopentylamino)phenyl]methyl]-2H-triazol-4-yl]-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-[2-[5-[[2-(cyclopentylamino)phenyl]methyl]-2<I>H</I>-triazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4S,5R)-2-[2-[5-[[2-(cyclopentylamino)phenyl]methyl]-2H-triazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4S,5R)-2-[2-[5-[[2-(cyclopentylamino)phenyl]methyl]-2H-1,2,3-triazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4S,5R)-2-[2-[5-[2-(cyclopentylamino)benzyl]-2H-triazol-4-yl]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H28N8O4/c33-11-18-20(34)21(35)24(36-18)32-12-26-17-10-25-22(28-23(17)32)19-16(29-31-30-19)9-13-5-1-4-8-15(13)27-14-6-2-3-7-14/h1,4-5,8,10,12,14,18,20-21,24,27,33-35H,2-3,6-7,9,11H2,(H,29,30,31)/t18-,20-,21-,24?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JBDYLZBYHZWTCA-BPOYXTRHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.22335140 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H28N8O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(C1)NC2=CC=CC=C2CC3=NNN=C3C4=NC=C5C(=N4)N(C=N5)C6C(C(C(O6)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(C1)NC2=CC=CC=C2CC3=NNN=C3C4=NC=C5C(=N4)N(C=N5)C6[C@@H]([C@@H]([C@H](O6)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 167 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.22335140 36 4 3 1 0 0 0 0 1 -1