24867847 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 15 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 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 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 17 -1 20 -1 22 -1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 15 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 36 37 37 38 39 39 40 41 41 42 42 43 43 44 45 46 47 48 49 52 53 11 13 15 16 12 14 17 18 13 19 20 21 14 19 22 23 38 39 40 41 34 66 35 67 36 68 37 69 42 43 78 38 44 46 40 45 47 46 48 47 49 44 52 45 53 50 52 51 53 50 74 75 51 76 77 35 38 54 39 55 37 40 56 41 57 58 42 59 60 43 61 62 63 64 65 48 49 70 71 50 51 72 73 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 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 1 1 1 2 2 1 1 34 7 35 38 54 1 1 35 8 39 34 55 2 1 36 9 40 37 56 2 1 37 10 36 41 57 1 1 38 5 34 24 58 2 1 39 5 42 35 59 2 1 40 6 25 36 60 1 1 41 6 37 43 61 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 8.4752 13.6438 10.198 11.9209 5.9405 17.1464 3.4026 4.6844 17.9786 15.8153 7.6651 14.5566 9.2852 12.7309 9.0615 7.8888 14.0521 13.2355 11.1109 10.6063 9.7897 12.5073 11.3345 4.6783 18.8669 4.6783 20.2607 2.866 19.6039 2 21.3359 2.866 22.202 4.4026 4.9917 17.4801 16.4857 4.9889 5.9422 17.8884 16.2795 6.7523 15.3667 3.732 19.6039 5.2619 19.272 3.732 20.4699 2.866 21.3359 2 20.4699 4.122 5.4309 18.0993 15.8871 5.4266 6.4942 18.0499 16.2481 7.0999 6.307 15.7142 14.9214 3.0935 5.1 17.6676 16.0059 5.8819 18.962 1.4631 20.4699 2.3291 3.403 22.7389 22.202 8.8084 2.345 2.8792 2.5231 2.7012 0.5806 3.1475 1.085 2.8428 0.6973 0.9285 1.7586 2.4709 2.9314 3.2875 1.535 3.155 3.7921 1.9664 2.1148 3.4359 1.6102 1.8911 3.5112 -0.6773 2.6833 -2.2868 3.488 -0.4821 1.0162 -1.9821 1.0162 -3.4821 2.5162 1.0832 1.8912 1.5642 1.6705 0.2732 1.5806 2.4771 2.649 2.167 3.0573 -0.9821 2.0162 -1.4821 3.5911 -1.9821 2.5162 -2.4821 2.0162 -0.9821 0.5162 1.6361 2.3289 1.5956 1.832 -0.166 1.2981 3.0756 3.2682 2.6803 2.5984 3.5707 3.4887 1.6224 3.3028 0.1609 0.3385 -1.4821 4.128 -0.6721 -0.1038 -3.7921 -3.7921 2.2062 3.1362 0.969 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 6 6 5 5 8 8 8 8 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 34 35 36 37 38 39 40 41 44 45 48 49 44 46 45 47 46 48 47 49 44 52 45 53 50 52 51 53 7 8 9 10 24 42 25 43 48 49 50 51 -3 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 27 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BFE03800000000000000000000000000162C489002C580000000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(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]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanidyl-phosphoryl] phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4S,5S)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,8+,11-,12+,13-,14+,19-,20+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YOAHKNVSNCMZGQ-WGIMJHEJSA-K Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -8.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 833.02479160 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H25N10O19P4-3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 833.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@H]([C@@H](O3)COP(=O)(O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 443 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 833.02479160 53 8 8 0 0 0 0 0 1 -1