67775723 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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 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 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 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 28 28 29 30 31 32 32 33 34 34 35 35 36 36 36 37 39 39 40 40 40 41 41 41 42 43 43 43 23 26 24 67 25 69 39 43 13 19 50 26 30 31 27 28 68 27 29 31 33 30 42 38 42 38 83 84 15 16 17 15 16 18 44 45 46 47 48 20 21 49 22 51 52 23 53 54 55 56 57 58 59 60 27 61 62 24 63 25 64 26 65 66 29 32 34 33 70 35 71 38 37 72 36 37 39 40 41 73 74 75 76 77 78 79 80 81 82 85 86 87 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 23 1 24 19 63 2 1 24 2 23 25 64 1 1 25 3 24 26 65 1 1 26 1 6 25 66 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 14.8639 16.462 17.4497 2.866 13.3473 15.9113 8.1424 8.1424 15.6568 17.7317 18.3496 17.2572 12.6402 11.226 11.9331 11.9331 13.3473 10.226 14.3132 13.0885 14.3132 9.726 15.0203 16.008 16.462 15.7549 8.726 7.1962 7.1962 16.7975 15.2078 6.3301 16.6393 6.3301 5.4641 4.5981 5.4641 17.4154 3.732 4.0981 5.0981 18.5077 2 10.9887 12.3715 11.4947 11.4947 12.3715 12.7484 13.1868 9.6434 10.3336 14.8211 14.0512 13.6874 12.928 12.4896 14.1528 14.9121 14.4737 10.3086 9.6183 14.4307 15.6436 16.8264 16.3446 17.0812 8.335 17.8399 14.5956 6.3301 6.3301 4.9272 4.1306 3.3335 3.5611 3.7881 4.635 5.635 5.4081 4.5611 19.0869 17.7384 16.678 2.31 1.4631 1.69 0.0068 2.0419 0.1035 4.0159 1.4428 -1.4349 3.8206 2.2112 -3.0241 -1.5287 -3.1468 -4.4909 2.1499 2.1499 2.857 1.4428 2.857 2.1499 1.7016 3.8229 2.5982 3.0159 0.9945 1.1509 0.2599 -0.4472 3.0159 3.5159 2.5159 -1.8854 -2.1372 4.0159 -2.8728 2.0159 3.5159 4.0159 2.5159 -3.5035 4.5159 3.1499 4.8819 -2.1593 4.5159 2.7227 3.2954 3.2954 1.0044 1.0044 3.0175 0.8439 1.9378 1.5393 2.0572 2.2635 3.9834 4.4218 3.6624 1.9993 2.4377 3.197 3.228 3.6265 0.8029 1.6525 0.7615 -0.6388 2.0744 4.41 0.5853 -2.0391 4.6359 1.3959 2.2059 4.9908 4.9908 3.4599 2.6129 2.8399 4.5719 5.4189 5.1919 -1.9382 -4.8819 -4.7121 5.0528 4.8259 3.979 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 10 10 11 11 23 24 25 26 28 28 29 30 32 33 34 35 30 31 27 28 27 29 31 33 30 42 38 42 19 2 3 6 29 32 34 33 35 38 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 938 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BF800000000000000000000000000600162C480003C400000000000005801FE00001E00100800000F9CE19F0637F0BFCD9600A0032663640082802DB112A009D9A03874988B78A2C0D9D19F64086FD003DBC827B0D0E30F88000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-isopropyl-3-[2-[6-(2-methoxy-1,1-dimethyl-ethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]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-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]-1-propan-2-ylcyclobutyl]amino]methyl]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-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1<I>H</I>-benzimidazol-2-yl]ethyl]-1-propan-2-ylcyclobutyl]amino]methyl]oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]-1-propan-2-ylcyclobutyl]amino]methyl]oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-methoxy-2-methyl-propan-2-yl)-1H-benzimidazol-2-yl]ethyl]-1-propan-2-yl-cyclobutyl]amino]methyl]oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R,5R)-2-adenin-9-yl-5-[[[1-isopropyl-3-[2-[6-(2-methoxy-1,1-dimethyl-ethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H44N8O4/c1-17(2)31(36-13-22-25(40)26(41)29(43-22)39-16-35-24-27(32)33-15-34-28(24)39)11-18(12-31)6-9-23-37-20-8-7-19(10-21(20)38-23)30(3,4)14-42-5/h7-8,10,15-18,22,25-26,29,36,40-41H,6,9,11-14H2,1-5H3,(H,37,38)(H2,32,33,34)/t18?,22-,25+,26+,29-,31?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MJPKXPQCAWTDTR-GLUHZZETSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 592.34855191 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H44N8O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 592.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1(CC(C1)CCC2=NC3=C(N2)C=C(C=C3)C(C)(C)COC)NCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1(CC(C1)CCC2=NC3=C(N2)C=C(C=C3)C(C)(C)COC)NC[C@@H]4[C@@H]([C@@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 169 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 592.34855191 43 4 4 0 0 0 0 0 1 -1