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16.9945 9.1138 22.1955 11.0149 27.7097 27.4861 26.3133 19.1042 11.2634 23.1028 5.413 19.7639 10.9342 23.1028 17.3711 9.5294 21.2906 4.7583 17.196 3.8368 8.3748 20.4245 18.6008 8.9158 21.2906 2.4356 2.6166 18.131 18.3372 19.3316 18.9979 11.3535 12.0955 12.9624 11.7619 22.8271 23.4163 23.4135 24.3668 19.8301 13.8753 7.486 6.744 5.8772 6.0834 25.1768 15.5981 8.4645 18.366 10.2748 19.9664 9.7537 11.67 22.1566 23.6864 18.7759 10.0703 22.1566 4.4246 5.6188 18.1909 9.1203 4.0179 21.2906 16.7861 8.5794 20.4245 3.0233 2.8423 18.0997 18.5584 19.9508 19.5771 10.9642 12.6149 13.4449 12.1004 22.5466 23.8554 23.8511 24.9187 19.2471 19.9367 13.5277 14.3205 7.8754 7.3232 5.8458 5.4848 25.5244 24.7316 17.0606 15.2505 16.0434 8.4851 9.0784 12.4902 20.5319 23.5246 9.7743 10.3675 12.2769 24.3064 6.3493 4.9006 15.2051 6.1852 19.9253 8.6524 16.1693 8.1172 19.8876 18.2381 19.2176 8.3268 9.378 20.7536 21.8275 2.4779 28.2757 27.2329 2 2.981 1.4556 -1.1866 0.1147 -0.7934 1.4618 2.078 -2.5579 2.042 1.0652 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-5.6374 -6.0741 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 5 5 6 6 5 6 6 6 6 6 5 5 5 5 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 71 72 76 78 79 80 81 85 71 73 72 75 76 77 81 82 73 78 75 79 77 80 71 87 72 88 76 89 82 85 83 87 81 91 84 88 86 89 90 91 8 11 62 30 9 13 63 31 10 16 32 68 70 18 20 33 78 79 80 83 84 86 85 90 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2700 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 24 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,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]methoxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxymethyl]phosphinic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphoryl]methoxymethyl]-4-hydroxy-3-oxolanyl]oxy-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxymethyl]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>S</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-5-[[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-5-[[[(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]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]methoxymethyl]-4-hydroxyoxolan-3-yl]oxy-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphinic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]methoxymethyl]-4-hydroxyoxolan-3-yl]oxy-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphinic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphoryl]methoxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethyl]phosphinic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4S,5R)-2-adenin-9-yl-5-[[[(2R,3R,4R,5R)-2-adenin-9-yl-5-[[[(2R,3R,4R,5R)-2-adenin-9-yl-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]methoxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-[[(2R,3R,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxymethyl]phosphinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C42H54N20O25P4/c43-31-19-35(51-5-47-31)59(9-55-19)39-27(67)23(63)15(81-39)1-77-13-88(68,69)85-28-24(64)16(82-40(28)60-10-56-20-32(44)48-6-52-36(20)60)2-78-14-89(70,71)86-29-25(65)18(84-41(29)61-11-57-21-33(45)49-7-53-37(21)61)4-80-91(75,76)87-30-26(66)17(3-79-90(72,73)74)83-42(30)62-12-58-22-34(46)50-8-54-38(22)62/h5-12,15-18,23-30,39-42,63-67H,1-4,13-14H2,(H,68,69)(H,70,71)(H,75,76)(H2,43,47,51)(H2,44,48,52)(H2,45,49,53)(H2,46,50,54)(H2,72,73,74)/t15-,16-,17-,18-,23+,24+,25-,26-,27-,28-,29-,30-,39-,40-,41-,42-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 INVQEJMMSDOWDS-FRXCFTSASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -11.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1362.25194528 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C42H54N20O25P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1362.9 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)COP(=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)COP(=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 1362.25194528 91 16 16 0 0 0 0 0 1 -1