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10.849 23.7296 4.9644 17.0073 10.849 24.3842 19.1551 9.0367 25.3057 3.3637 5.348 8.1707 19.6904 26.707 9.0367 18.5314 26.5259 3.9467 2.3644 16.3687 10.5733 11.1624 16.575 12.113 17.5693 17.2356 11.1596 22.0648 21.6565 23.0591 22.3985 12.923 18.0678 7.0778 7.4861 6.7441 5.8772 22.2922 7.5763 19.5663 18.2041 9.9028 16.6037 11.4326 24.7179 23.5237 17.9962 9.9028 25.1247 4.7602 4.103 3.7657 9.0367 18.7393 26.1192 8.1707 19.8983 3.359 26.3002 4.9413 15.8862 10.2908 11.6016 15.9764 12.6649 18.1885 17.8148 11.5973 22.4034 21.495 22.838 22.9179 13.2706 12.4778 17.4848 18.1744 6.7392 7.8754 7.3233 5.3947 21.6965 22.0195 6.9933 7.6829 11.2707 16.0951 18.9833 19.6729 20.4854 15.9973 12.0526 22.9573 8.6572 7.4172 4.0382 14.9791 20.0271 7.6715 7.6338 20.4879 26.6646 8.4998 9.5737 18.9921 17.9417 5.3057 27.1425 26.1615 23.3887 24.2395 2.1122 2 1.699 -0.945 1.3058 -5.9747 -0.0655 1.7051 -2.8984 2.2853 0.4389 -0.9467 3.1475 1.1126 2.1968 0.1565 -0.0764 -2.9327 2.1727 4.1604 5.6189 -4.9804 0.8889 -1.945 2.509 0.8073 0.055 1.8043 -6.969 -6.081 -5.8685 3.3699 -1.3234 -1.1779 4.5344 4.9442 -2.9328 0.2925 3.5556 -1.1281 -2.0934 4.7026 6.3163 -2.6281 5.2029 -1.0753 -4.1281 6.4901 0.6473 7.3344 6.6299 1.877 0.4372 1.2452 0.8985 0.9345 0.7923 2.3755 -0.3729 -1.8136 -2.7264 -1.9198 -3.3968 1.5209 -0.0746 3.0413 3.9541 4.6246 4.126 -4.3912 2.1744 -0.9432 3.8647 -1.6281 4.0357 -2.1281 -1.2843 -0.2053 4.8428 -2.6281 -0.3708 5.5073 4.0381 5.6118 -3.1281 5.5119 -0.2663 -1.6281 4.2248 6.5253 -1.9888 7.2298 1.4877 -0.1148 1.6828 1.06 0.6521 0.8236 2.5967 -0.812 -1.2942 -3.325 -1.3406 -3.7354 2.0343 1.9524 -0.2857 -0.6854 2.5219 3.4716 4.8457 3.7367 -4.2193 -4.948 1.9634 1.5636 2.6568 -0.4335 -1.1543 -1.554 -3.522 3.9068 -2.1281 0.0469 4.7497 5.8701 3.4215 0.323 -2.254 1.1182 -1.3181 4.0332 -2.4904 -4.4381 -4.4381 6.905 6.6817 7.7314 0.7121 1.1489 -7.3344 -6.6478 7.1963 6.1283 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 6 6 5 5 6 6 5 5 5 6 6 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 71 72 75 77 78 79 80 82 71 73 72 74 75 76 80 81 73 77 74 78 76 79 71 87 72 86 75 89 81 82 80 90 83 86 84 87 85 89 88 90 8 9 13 14 62 63 30 31 10 16 32 68 69 18 19 33 77 78 79 84 83 85 82 88 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2680 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 23 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]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-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]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-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]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-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]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-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]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-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]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-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/C41H52N20O25P4/c42-30-18-34(50-5-46-30)58(9-54-18)38-26(66)22(62)15(80-38)3-78-89(72,73)86-29-25(65)17(83-41(29)61-12-57-21-33(45)49-8-53-37(21)61)4-79-90(74,75)85-28-23(63)14(81-40(28)60-11-56-20-32(44)48-7-52-36(20)60)1-76-13-87(67,68)84-27-24(64)16(2-77-88(69,70)71)82-39(27)59-10-55-19-31(43)47-6-51-35(19)59/h5-12,14-17,22-29,38-41,62-66H,1-4,13H2,(H,67,68)(H,72,73)(H,74,75)(H2,42,46,50)(H2,43,47,51)(H2,44,48,52)(H2,45,49,53)(H2,69,70,71)/t14-,15-,16-,17-,22-,23-,24-,25-,26-,27-,28-,29-,38-,39-,40-,41-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SGTRXBOHKNAQIL-LIRFIBJLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -11.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1348.23629522 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C41H52N20O25P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1348.9 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)COP(=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)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=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 1348.23629522 90 16 16 0 0 0 0 0 1 -1