44601584 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 16 9 9 9 8 8 8 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 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 3 4 5 5 6 6 7 7 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 23 24 25 25 25 26 26 27 27 28 28 28 29 29 30 30 31 32 33 33 34 36 37 8 9 12 26 38 38 38 18 21 19 46 20 47 36 21 23 24 22 45 29 30 36 24 31 23 37 35 37 35 59 60 19 22 39 20 40 21 41 42 43 44 31 48 27 28 32 32 33 29 34 30 49 50 51 52 53 54 35 55 34 56 57 38 58 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 18 5 19 22 39 1 1 19 6 20 18 40 2 1 20 7 21 19 41 2 1 21 5 11 20 42 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 10.9777 17.9758 17.6045 16.6112 7.4661 9.0183 6.8902 10.4777 11.4777 16.2361 5.8025 10.1117 15.3758 4.3333 5.2407 3.5179 2.5022 8.3797 8.2751 7.297 6.797 9.2457 5.1379 5.3062 13.5758 11.8438 13.5758 14.4698 14.4698 15.3758 4.2251 12.7098 11.8438 12.7098 3.4151 16.2399 4.4307 17.1079 8.3472 8.854 7.6872 6.5748 8.8472 9.6442 10.1117 8.8894 7.2547 5.5593 14.8634 14.0652 14.0652 14.8634 15.9867 15.5849 12.7098 11.3068 12.7098 4.4944 2 2.4385 -0.0467 -1.0776 -2.4422 -0.7063 0.0465 2.1169 2.5693 -0.9127 0.8193 -3.0709 0.6852 0.4533 -1.5675 0.028 2.4192 2.5972 1.1942 0.4533 1.4478 1.6557 0.7897 -0.0467 1.4245 -0.1762 -0.5467 -0.5467 -1.5467 -0.0121 -2.0814 -0.5259 1.0162 -0.0467 -1.5467 -2.0467 1.6026 -2.0709 3.0056 -1.5742 -0.1659 1.2256 2.1376 0.2109 -0.5217 -0.5217 1.0733 2.7234 3.0709 -0.7421 0.467 0.4577 -2.5512 -2.5604 -0.632 0.0578 0.5733 -1.8567 -2.6667 3.6223 1.5578 0.5775 8 8 8 8 8 8 8 8 5 6 6 5 8 8 8 8 8 8 8 8 11 11 14 14 15 15 16 16 18 19 20 21 23 25 25 26 26 27 31 33 23 24 24 31 23 37 35 37 22 6 7 11 31 27 32 32 33 34 35 34 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 987 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9804000000000000000000000000001624000003C5880000000000058B1FC00001F04104800000C1CE1DF1635F1BF4C1602A80327737470C2803D3110A009D8B82854988B7822C0D9519F64086F9602DB8827B090800E90000080001000002000010000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl]-2-(2,2,2-trifluoro-1-oxoethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1<I>H</I>-isoquinoline-6-sulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-[2,2,2-tris(fluoranyl)ethanoyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22F3N7O6S/c22-21(23,24)20(34)30-4-3-10-5-12(2-1-11(10)7-30)38(35,36)29-6-13-15(32)16(33)19(37-13)31-9-28-14-17(25)26-8-27-18(14)31/h1-2,5,8-9,13,15-16,19,29,32-33H,3-4,6-7H2,(H2,25,26,27)/t13-,15-,16-,19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RGRYYBDXQYRSPK-NVQRDWNXSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.13043711 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22F3N7O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC2=C1C=C(C=C2)S(=O)(=O)NCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)C(=O)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC2=C1C=C(C=C2)S(=O)(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)C(=O)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 194 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.13043711 38 4 4 0 0 0 0 0 1 -1