67818472 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 8 8 8 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 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 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 16 17 17 17 18 18 18 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 26 26 26 29 29 29 29 30 30 31 31 32 33 34 35 35 35 36 36 36 37 37 37 38 38 39 11 14 12 51 13 52 15 16 17 14 19 20 19 32 28 30 65 27 32 28 33 27 79 80 12 15 40 13 41 14 42 43 44 45 21 22 46 18 47 48 23 49 50 24 25 53 54 55 56 57 58 59 26 60 61 25 27 62 28 63 64 31 35 36 37 33 34 34 38 66 39 67 68 69 70 71 72 73 74 75 76 39 77 78 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 11 1 12 15 40 1 1 12 2 13 11 41 2 1 13 3 14 12 42 2 1 14 1 5 13 43 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 13.0817 12.7727 14.8418 10.9939 14.8418 16.1953 6.4103 17.7764 6.4103 17.9544 12.4939 13.0817 14.0328 14.0328 11.4939 11.4939 9.9939 9.4939 15.7869 14.8409 10.9939 12.4939 8.4939 16.3733 15.7856 7.9939 17.368 6.9939 2.866 5.4641 3.732 17.19 5.4641 4.5981 2 2.366 3.366 3.732 4.5981 12.2125 13.5201 14.5852 13.9358 10.9113 11.6016 10.8739 9.4113 10.1016 10.0765 9.3863 13.1876 14.777 14.3387 11.5309 10.6839 10.457 12.4939 13.1139 12.4939 7.9113 8.6016 15.9751 8.5765 7.8863 6.6029 17.4431 4.5981 2.31 1.4631 1.69 1.8291 2.056 2.903 3.903 3.676 2.8291 3.1951 4.5981 18.5711 17.7013 -0.3126 -2.8817 -2.2094 -0.2556 -0.0339 -1.2547 2.2812 -0.5475 0.6717 1.1754 -1.1216 -1.9307 -1.6216 -0.6216 -1.1216 0.6104 -0.2556 0.6104 -0.3419 0.9602 1.4764 0.6104 0.6104 0.4682 1.2699 1.4764 0.3654 1.4764 2.4764 1.9764 1.9764 -1.3575 0.9764 2.4764 2.9764 1.6104 3.3425 0.9764 0.4764 -0.5692 -2.3691 -1.3402 -0.0093 -1.3337 -1.7322 0.6104 -0.4677 -0.8662 0.8225 1.221 -3.3425 -2.826 1.3238 1.7864 2.0134 1.1664 -0.0096 0.6104 1.2304 0.3984 -0.0002 1.8602 1.6885 2.087 2.8705 -1.9235 3.0964 3.5134 3.2864 2.4395 1.9204 1.0735 1.3004 3.0325 3.8794 3.6525 0.6664 -0.1436 1.1117 1.7414 8 8 8 8 8 8 8 8 8 8 5 6 6 5 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 9 9 11 12 13 14 19 20 24 24 30 30 31 31 33 38 19 20 19 32 28 30 27 32 28 33 15 2 3 5 24 25 25 27 33 34 34 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 797 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB000000000000000000000000000000162C480003C400000000000005801FE00001E00100800000E3CE19F063FF0FFCD9600A0033667640082802DB112A009D9203874988B78E2C0D9D19F64086F9002DBC827B090C20F88000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-isopropyl-amino]methyl]tetrahydrofuran-3,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(4-amino-7-pyrrolo[2,3-d]pyrimidinyl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]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>R</I>,4<I>S</I>,5<I>R</I>)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-<I>tert</I>-butyl-1<I>H</I>-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-yl-amino]methyl]oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-isopropyl-amino]methyl]tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H41N7O3/c1-17(2)35(12-7-6-8-23-33-20-10-9-18(29(3,4)5)14-21(20)34-23)15-22-24(37)25(38)28(39-22)36-13-11-19-26(30)31-16-32-27(19)36/h9-11,13-14,16-17,22,24-25,28,37-38H,6-8,12,15H2,1-5H3,(H,33,34)(H2,30,31,32)/t22-,24-,25-,28-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CRGXNUCPDBKZBI-ZYWWQZICSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.32708820 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H41N7O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N(CCCCC1=NC2=C(N1)C=C(C=C2)C(C)(C)C)CC3C(C(C(O3)N4C=CC5=C(N=CN=C54)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N(CCCCC1=NC2=C(N1)C=C(C=C2)C(C)(C)C)C[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC5=C(N=CN=C54)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.32708820 39 4 4 0 0 0 0 0 1 -1