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19.2652 22.5441 9.5826 7.8053 25.5248 5.7351 14.5327 19.8969 10.2189 16.5214 21.6306 11.9492 27.1449 26.9212 25.7485 15.417 12.8674 22.538 5.7313 14.471 12.8729 22.538 14.0656 11.0545 20.7257 4.7853 4.38 12.4833 10.1936 19.8597 12.3023 11.0648 20.7257 2.7976 2.6166 16.2288 17.1804 12.5855 17.7667 16.227 13.1719 14.1235 13.1747 22.2622 22.8514 22.8486 23.8019 18.7667 14.9315 8.0811 7.4947 6.5431 6.5414 24.612 15.6333 9.0811 20.2652 14.4724 11.9222 15.4161 10.5826 13.4538 21.5917 23.1216 13.8846 11.9257 21.5917 4.7867 5.7305 12.8901 11.0614 4.1989 20.7257 13.0711 10.1902 19.8597 3.2044 3.3854 15.6759 17.7929 12.305 18.0473 16.323 13.6096 14.6764 13.6139 21.9817 22.2392 22.2361 24.3539 19.3497 18.6601 15.5272 15.2043 8.3616 7.057 5.9902 6.6373 24.9596 24.1667 16.229 15.906 18.0977 8.9723 9.6633 12.2546 20.8482 20.1586 15.9177 22.9597 10.4738 11.1648 14.0737 23.7416 7.3913 5.801 14.2815 6.232 19.3605 9.6814 12.8189 9.6522 19.3228 11.6857 12.5545 10.529 11.6028 20.1888 21.2627 3.1333 27.7108 26.6681 2 2.8688 0.5076 -3.3158 3.3139 -2.9227 -2.3866 4.6746 -4.6871 -0.4867 4.179 -4.1827 0.182 2.4168 0.779 2.0911 -2.4472 -2.4249 2.4504 3.3476 -3.509 2.6789 0.6138 -3.8143 3.8154 0.4013 -2.8173 2.8124 -2.3363 -3.7327 -2.1126 -2.6623 5.9369 -5.945 0.5033 -3.9644 7.5464 -7.5545 -1.4391 5.7479 -5.7497 -0.7988 1.7265 -2.1436 7.2509 -7.2497 -3.8662 8.7479 -8.7497 1.022 -0.7006 -1.0759 -0.7686 4.1773 -1.5786 -2.0759 3.3673 3.6746 4.9853 -4.1844 -3.3764 -4.9945 -3.6871 -1.5803 3.0855 1.587 2.397 2.0897 1.0897 -3.1007 1.5019 1.5853 -2.4489 -2.3527 6.2449 -3.6564 2.4487 6.7396 -6.2497 -6.7497 -3.1617 7.2449 -7.2497 0.8129 -0.4908 -3.0572 7.7479 0.0039 -7.7497 -1.3346 6.2509 -6.2497 0.1084 1.831 -1.3564 -0.6726 4.7302 -2.1315 -2.6885 2.9281 3.9552 5.423 -3.6315 -3.2784 -5.0904 -3.9695 -1.3693 -0.9696 2.9135 3.6422 1.0341 2.8362 1.8092 0.4771 -2.5873 -2.6693 1.33 2.0587 0.3098 0.9749 1.3722 2.2889 -2.2379 -1.8382 -4.0208 -1.9648 1.8383 2.2357 6.7374 -6.7497 3.809 3.2954 1.1807 -0.8552 -3.5034 3.5063 -0.7682 5.9428 -5.9397 -3.8014 -4.4326 9.0597 9.056 -9.0597 -9.0597 2.3974 -2.5894 -4.2987 -0.6358 -1.267 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 5 5 5 5 6 6 6 6 5 5 5 6 6 5 8 8 8 8 8 8 8 8 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 48 48 50 51 52 53 54 55 56 57 58 59 60 61 64 65 66 67 72 73 77 79 80 81 82 86 72 74 73 76 77 78 82 83 74 79 76 80 78 81 72 88 73 89 77 90 83 86 82 92 84 88 85 89 87 90 91 92 8 11 9 62 30 12 63 31 10 16 32 68 70 18 20 33 79 80 81 84 85 87 86 91 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2720 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03800000000000000000000000000162C58B122C58B160000000005801FE00001E0810082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F0300A0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-phosphinic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxymethyl-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)-3-oxolanyl]oxy]phosphinic acid 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>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-4-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-4-[[(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]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxyphosphinic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxyphosphinic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethyl-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxymethyl-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl]oxy-phosphinic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-adenin-9-yl-4-[[(2R,3R,4R,5R)-5-adenin-9-yl-4-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-adenin-9-yl-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-phosphinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C43H56N20O25P4/c44-32-20-36(52-5-48-32)60(9-56-20)40-28(68)24(64)16(82-40)1-78-13-89(69,70)86-29-25(65)17(83-41(29)61-10-57-21-33(45)49-6-53-37(21)61)2-79-14-90(71,72)87-30-26(66)18(84-42(30)62-11-58-22-34(46)50-7-54-38(22)62)3-80-15-91(73,74)88-31-27(67)19(4-81-92(75,76)77)85-43(31)63-12-59-23-35(47)51-8-55-39(23)63/h5-12,16-19,24-31,40-43,64-68H,1-4,13-15H2,(H,69,70)(H,71,72)(H,73,74)(H2,44,48,52)(H2,45,49,53)(H2,46,50,54)(H2,47,51,55)(H2,75,76,77)/t16-,17-,18-,19-,24-,25-,26-,27-,28-,29-,30-,31-,40-,41-,42-,43-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SDHKKLPEQYCWCX-SCHIFCOOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -11.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1376.26759534 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C43H56N20O25P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1376.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COCP(=O)(O)OC4C(C(OC4N5C=NC6=C(N=CN=C65)N)COCP(=O)(O)OC7C(C(OC7N8C=NC9=C(N=CN=C98)N)COCP(=O)(O)OC1C(C(OC1N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O)O)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)COCP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COCP(=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COCP(=O)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O)O)O)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 651 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1376.26759534 92 16 16 0 0 0 0 0 1 -1