71301432 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 15 15 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 -1 17 -1 34 1 35 1 1 1 1 1 2 2 2 2 3 3 4 4 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 14 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 30 31 31 32 32 32 33 33 33 34 34 34 34 35 35 35 35 36 36 36 37 37 38 38 39 40 40 40 41 41 42 42 43 44 44 44 45 45 46 46 47 47 48 49 49 50 50 51 52 53 54 55 56 57 58 59 63 64 65 5 11 15 16 7 9 17 18 37 39 42 43 36 44 48 40 38 84 47 41 86 49 45 87 46 88 50 91 39 51 52 43 53 54 48 56 57 52 55 54 58 51 63 57 59 53 64 56 65 60 63 61 64 60 95 96 62 65 61 97 98 62 99 100 101 102 103 104 105 106 107 108 37 38 66 47 67 39 68 69 41 42 70 43 71 50 72 73 45 49 74 46 75 48 76 77 78 79 80 81 82 83 55 85 58 89 60 59 90 61 62 92 93 94 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 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 2 1 2 1 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 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 1 1 2 2 1 1 1 36 5 38 37 66 2 1 37 3 36 47 67 1 1 38 8 39 36 68 2 1 39 3 19 38 69 1 1 40 7 41 42 70 1 1 41 10 43 40 71 2 1 42 4 40 50 72 1 1 43 4 20 41 73 1 1 44 6 45 49 74 1 1 45 12 46 44 75 2 1 46 13 48 45 76 2 1 48 6 21 46 79 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 6.9636 10.084 7.5493 13.0074 6.2932 8.9914 10.894 5.0114 9.2739 12.78 7.634 6.878 8.764 11.65 6.2216 7.7056 10.6703 9.4976 6.2871 14.3942 10.3782 6.2871 15.7881 4.4748 11.9783 15.1312 10.3797 3.6088 16.8633 4.4748 11.9645 17.7293 13.3622 10.6691 0.5369 6.6005 7.5511 6.0114 6.5977 11.8068 12.6737 12.0131 13.4157 7.997 7.7908 8.6577 8.3611 9.3997 7.3266 11.3426 5.3409 6.8707 15.1312 14.7993 5.3409 10.7833 11.1152 15.9973 11.7775 4.4748 16.8633 12.3681 3.6088 15.9973 10.9703 7.0397 8.103 5.7308 7.0354 11.3243 12.1543 12.2342 13.5772 8.2182 7.3083 8.1383 8.7087 7.9158 9.5612 6.9458 6.7787 10.9618 10.7947 4.7023 7.4907 13.3468 6.8142 8.263 14.4893 11.0483 11.2344 3.0719 15.9973 10.7201 3.9379 5.0118 18.2662 17.7293 13.7284 13.6124 11.206 10.1321 10.3591 10.9791 1.0739 0 0.2269 0.8469 7.3769 6.1371 4.3726 5.2304 6.6349 9.7062 6.7235 4.877 5.5507 7.808 8.1188 11.1992 12.2838 3.6431 8.0473 6.7064 5.327 6.9471 3.1147 6.3494 10.8252 1.5053 7.1542 3.31 10.6515 4.6824 12.648 1.81 4.6824 0.31 13.347 6.1824 12.3241 16.5571 8.547 5.6833 5.3726 4.8753 4.0652 6.3151 6.8136 5.3366 6.1432 9.8124 10.7909 11.2894 5.959 10.619 9.0704 4.5946 2.81 2.31 5.6824 7.2572 1.81 11.733 10.1581 6.1824 11.625 1.31 5.6824 12.432 2.81 4.1824 13.4549 6.1209 5.0902 5.4282 3.6261 5.9258 7.1522 4.7574 6.7418 9.2332 10.4016 11.628 6.4724 6.3905 11.2176 9.5597 8.7803 5.0839 4.3045 5.4145 2.31 8.0592 11.816 12.6491 7.7942 9.5418 3.183 3.12 3.5624 14.0222 0 0 5.8724 6.8024 12.8244 11.7568 16.8671 16.2471 17.0941 16.0202 8.857 8.237 9.084 8.0101 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 5 6 5 5 5 6 6 6 5 5 6 8 8 8 8 8 8 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 31 31 36 37 38 39 40 41 42 43 44 45 46 48 51 53 55 56 58 59 51 52 53 54 56 57 52 55 54 58 51 63 57 59 53 64 56 65 60 63 61 64 62 65 5 47 8 19 7 10 50 20 49 12 13 21 55 58 60 59 61 62 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 28 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BFE03000000000000000000000000000162C589122C58B000000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diammonium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diammonium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl]oxy-4-hydroxy-2-oxolanyl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diazanium;[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3-[[(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-4-hydroxyoxolan-2-yl]methyl [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diazanium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diazanium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diammonium;[(2R,3S,4R,5R)-5-adenin-9-yl-3-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H37N15O16P2.2H3N/c31-22-13-25(37-4-34-22)43(7-40-13)28-17(48)16(47)11(58-28)2-55-62(51,52)61-21-12(59-30(19(21)50)45-9-42-15-24(33)36-6-39-27(15)45)3-56-63(53,54)60-20-10(1-46)57-29(18(20)49)44-8-41-14-23(32)35-5-38-26(14)44;;/h4-12,16-21,28-30,46-50H,1-3H2,(H,51,52)(H,53,54)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39);2*1H3/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SHUSBRIWJQXMNB-XGMLEZCSSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 959.25489235 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H43N17O16P2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 959.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])OC4C(OC(C4O)N5C=NC6=C(N=CN=C65)N)COP(=O)([O-])OC7C(OC(C7O)N8C=NC9=C(N=CN=C98)N)CO)O)O)N.[NH4+].[NH4+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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](O[C@H]([C@@H]4O)N5C=NC6=C(N=CN=C65)N)COP(=O)([O-])O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C(N=CN=C98)N)CO)O)O)N.[NH4+].[NH4+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 457 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 959.25489235 65 12 12 0 0 0 0 0 3 27