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5.3958 16.6192 7.3852 24.126 23.1242 23.1277 13.4086 6.2915 19.9015 4.9454 13.4086 5.35 19.5669 11.5964 4.9359 21.7148 4.6108 3.2134 10.7304 3.356 22.25 11.5964 3.1809 21.0911 2.0544 2.5896 13.1329 13.7221 14.6726 13.7193 7.0977 8.0482 8.6374 7.0994 18.9284 19.1346 19.7953 20.129 15.4827 9.6374 5.7861 6.6512 6.4416 5.4469 20.6275 5.6833 11.1359 12.4624 5.3458 13.9923 20.7637 6.294 19.1634 12.4624 4.7608 20.5558 3.9565 5.349 22.126 11.5964 3.7486 3.7659 21.299 10.7304 3.941 2.7976 22.4579 2.2623 12.8524 14.1613 15.2246 14.157 6.5458 7.6091 8.9199 6.5465 18.897 19.3558 20.3745 20.7482 15.8303 15.0374 10.2204 9.5308 5.2076 6.6848 7.0408 4.8278 20.0445 20.7341 5.4124 5.087 13.8304 11.7189 11.0293 7.94 14.6123 18.6548 6.7969 18.5569 8.0664 6.9169 5.9554 10.2311 17.5388 21.543 22.2326 5.1426 10.1934 3.6869 23.0476 11.0595 12.1333 2.5641 3.4351 1.8016 21.5518 20.5014 2 3.0504 24.435 22.5868 1.2733 1.6664 0.9321 -0.9775 -0.098 3.8206 1.6726 0.4064 1.9268 2.2528 2.1642 -2.3115 1.0801 1.2509 2.1419 0.124 -0.0626 -1.74 -0.1089 -3.8673 0.7748 0.8564 1.7718 0.8293 2.4765 1.0349 -0.9792 -1.9775 0.0225 -1.3559 4.1024 3.3374 -4.0909 -2.9654 5.4077 4.9116 -1.1606 2.8839 3.5232 -5.6652 -3.5232 -2.6606 3.5938 5.1704 -4.1606 5.317 6.4576 -4.8103 -6.4576 0.4047 1.2127 0.902 -0.4054 2.5132 2.2025 3.0105 3.5132 1.8445 0.866 2.343 0.7598 1.4884 3.0088 -1.6437 -2.1452 -3.123 -3.2258 -0.1071 -0.649 2.1402 -1.6606 3.796 -2.1606 3.8322 5.0964 4.0032 -2.6606 4.607 4.8103 -4.1923 -4.9994 -0.9757 -3.1606 -5.1704 4.506 5.4794 -1.6606 2.7828 -5.4794 4.1923 -3.8322 0.9576 1.6503 0.6196 -0.8445 2.7956 1.7649 3.5625 3.2327 2.4637 0.2868 2.5642 0.7911 2.0018 1.9198 3.2198 3.6196 -1.4205 -1.5261 -2.9635 -3.1923 -0.3182 -0.7179 -0.0913 -0.8188 2.6243 2.3512 2.7509 0.7909 -2.1606 -0.466 5.4591 3.8743 -2.1053 -4.4566 -5.1283 1.0857 0.2905 -1.1868 -1.5865 0.2633 -1.3506 2.2173 4.0007 -4.4706 -4.4706 5.2543 5.8825 -3.4173 6.8724 6.6492 -6.6492 -6.8724 -1.5167 -2.2865 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 6 5 6 6 6 5 6 6 6 5 5 6 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 74 77 78 79 80 84 71 73 72 75 74 76 80 81 73 77 75 78 76 79 71 87 72 88 74 90 81 84 80 91 83 87 85 88 86 90 89 91 8 11 62 30 9 14 63 31 10 16 32 68 69 18 20 33 77 78 79 83 85 86 84 89 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)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethylphosphonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxymethylphosphonic 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>)-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>R</I>,4<I>S</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]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxymethyl-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxymethylphosphonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4S,5R)-5-adenin-9-yl-4-[[(2R,3R,4R,5R)-5-adenin-9-yl-4-[[(2R,3R,4S,5R)-5-adenin-9-yl-4-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethylphosphonic 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)17(81-39)3-79-90(73,74)86-30-25(65)16(83-42(30)62-12-58-22-34(46)50-8-54-38(22)62)2-78-14-89(71,72)85-28-26(66)18(84-40(28)60-10-56-20-32(44)48-6-52-36(20)60)4-80-91(75,76)87-29-24(64)15(1-77-13-88(68,69)70)82-41(29)61-11-57-21-33(45)49-7-53-37(21)61/h5-12,15-18,23-30,39-42,63-67H,1-4,13-14H2,(H,71,72)(H,73,74)(H,75,76)(H2,43,47,51)(H2,44,48,52)(H2,45,49,53)(H2,46,50,54)(H2,68,69,70)/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 RSCWQMFCPYDCRH-PGKZBNQHSA-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)COP(=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)COCP(=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)COP(=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)COCP(=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