67777490 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 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 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 21 21 21 22 22 23 23 24 26 26 27 28 29 30 30 30 30 31 32 32 33 34 34 35 35 36 36 37 39 20 24 22 59 23 61 35 36 13 19 47 24 27 29 25 26 60 25 28 29 31 27 39 38 39 38 72 73 15 16 18 15 16 17 40 41 42 43 44 21 45 46 48 49 50 20 51 52 22 53 25 54 55 23 56 24 57 58 28 32 31 34 62 33 35 36 63 38 33 64 37 37 65 66 67 68 69 70 71 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 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 20 1 22 19 53 2 1 22 2 20 23 56 1 1 23 3 22 24 57 1 1 24 1 6 23 58 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 14.6347 12.5996 14.538 2 11.974 16.0764 6.769 6.769 17.6656 16.1702 17.7882 19.1324 11.2669 9.8526 10.5598 10.5598 8.8526 11.974 12.9399 13.647 8.3526 13.4906 14.3816 15.0887 7.3526 5.8228 16.5269 5.8228 16.7787 3.2247 17.5143 4.9568 4.0908 4.9568 2.2588 2.9659 4.0908 18.145 16.8008 9.6154 10.9982 10.1214 10.1214 10.9982 8.27 8.9603 11.8135 12.4124 12.4124 11.5356 13.4478 12.6779 13.8386 8.9353 8.245 12.989 13.88 15.2803 12.5671 6.9616 14.0562 16.6806 3.1438 4.9568 4.9568 1.66 2.4193 3.5648 2.8055 3.5538 16.5796 19.5234 19.3536 -0.0935 -1.6917 -2.6794 3.4786 0.1983 -1.141 2.5762 0.9667 -0.8865 -2.9613 -3.5792 -2.4869 0.9054 0.9054 1.6125 0.1983 0.9054 1.6125 0.4571 -0.25 1.7714 -1.2377 -1.6917 -0.9846 1.7714 2.2714 -2.0271 1.2714 -0.4375 2.7714 -1.869 2.7714 2.2714 0.7714 2.5126 3.7374 1.2714 -2.645 -3.7374 0.3326 2.0509 2.0509 -0.2401 -0.2401 0.6934 0.2948 -0.4006 1.1741 2.0509 2.0509 0.8127 1.019 0.3397 1.9835 2.382 -0.8732 -2.0561 -1.5742 -2.3108 3.1655 -3.0695 0.1747 2.1567 3.3914 0.1514 2.3522 1.9138 3.8978 4.3362 0.9614 -4.3166 -2.968 -1.9077 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 10 10 11 11 20 22 23 24 26 26 27 28 31 32 33 34 27 29 25 26 25 28 29 31 27 39 38 39 19 2 3 6 28 32 31 34 38 33 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 862 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BF800000000000000000000000000688162C480003C400000000000005801FE00001E00100800000D9CE19F0637F0BFCD9600A0032663640082802DB112A009D9A03874988B78A2C0D9D19F64086FD003DBC827B0D0E30E88000040000000201000008000000040000000000000 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-methyl-3-[2-[6-(oxetan-3-yl)-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-[[[1-methyl-3-[2-[6-(3-oxetanyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]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-[[[1-methyl-3-[2-[6-(oxetan-3-yl)-1<I>H</I>-benzimidazol-2-yl]ethyl]cyclobutyl]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-[[[1-methyl-3-[2-[6-(oxetan-3-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]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-[[[1-methyl-3-[2-[6-(oxetan-3-yl)-1H-benzimidazol-2-yl]ethyl]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-methyl-3-[2-[6-(oxetan-3-yl)-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/C27H34N8O4/c1-27(7-14(8-27)2-5-20-33-17-4-3-15(6-18(17)34-20)16-10-38-11-16)32-9-19-22(36)23(37)26(39-19)35-13-31-21-24(28)29-12-30-25(21)35/h3-4,6,12-14,16,19,22-23,26,32,36-37H,2,5,7-11H2,1H3,(H,33,34)(H2,28,29,30)/t14?,19-,22+,23+,26-,27?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XOGGDNORKLMNMU-NQHQGUGTSA-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 2021.05.07 534.27030160 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H34N8O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 534.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC(C1)CCC2=NC3=C(N2)C=C(C=C3)C4COC4)NCC5C(C(C(O5)N6C=NC7=C(N=CN=C76)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC(C1)CCC2=NC3=C(N2)C=C(C=C3)C4COC4)NC[C@@H]5[C@@H]([C@@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)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 2021.05.07 534.27030160 39 4 4 0 0 0 0 0 1 -1