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1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 29 7 31 30 50 2 1 30 8 32 29 51 2 1 31 5 37 29 52 2 1 32 5 19 30 53 1 1 33 9 35 34 54 2 1 34 10 36 33 55 2 1 35 6 38 33 56 2 1 36 6 20 34 57 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 7.8888 11.9209 8.4752 10.198 15.4043 5.9405 13.6475 15.7178 4.6844 3.4026 12.7309 7.6651 9.2852 12.5073 11.3345 9.0615 10.6063 9.7897 16.9935 4.6783 18.5225 4.6783 17.374 2.866 19.0694 2 20.2239 2.866 14.4555 15.4071 14.4538 15.9935 4.9917 4.4026 5.9422 4.9889 13.6438 6.7523 17.5785 3.732 17.5757 5.2619 18.5285 3.732 11.1109 19.274 2.866 18.1194 2 14.5536 14.9695 14.5497 16.2759 5.4309 4.1201 6.4942 5.4266 13.2962 14.089 7.0999 6.307 13.7134 15.3037 5.1 3.0935 17.3821 5.8819 10.7633 11.5561 12.2541 17.9926 1.4631 8.8084 10.2428 20.6861 20.3507 2.3291 3.403 1.8459 1.392 1.0359 1.2139 1.8458 -0.7286 3.7456 4.4144 1.5337 -0.2242 1.9784 0.4495 1.6223 0.582 2.202 0.2258 2.1268 0.3011 2.6521 -1.9865 2.1494 -3.5959 4.4347 -1.7912 4.7889 -3.2912 3.4977 -4.7912 3.1565 3.4638 2.1565 2.6538 0.5821 -0.2259 0.2714 -1.036 1.5701 0.8578 3.4558 -2.2912 1.8463 -2.7912 3.1435 -3.2912 0.8056 3.81 -3.7912 5.1012 -2.2912 3.7687 3.903 1.5439 3.2057 1.0197 -0.7779 -0.011 -1.4751 1.0567 1.1386 1.3712 1.2893 4.3621 4.8758 1.9937 0.3133 1.2573 -2.7912 0.2922 0.3742 0.016 5.7081 -1.9812 -0.3401 2.629 3.911 2.8908 -5.1012 -5.1012 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 5 5 6 5 6 6 5 8 8 8 8 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 29 30 31 32 33 34 35 36 39 40 43 44 39 41 40 42 41 43 42 44 39 48 40 49 46 48 47 49 7 8 37 19 9 10 38 20 43 44 46 47 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 23 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BFC03400000000000000000000000000162C489002C580000000000005801FE00001E0810082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl]oxy-hydroxy-phosphoryl]methyl]phosphinic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-[[[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[[[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl]oxy-oxidanyl-phosphoryl]methyl]phosphinic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3R,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[[[(2S,3R,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-thiophosphoryl]oxy-hydroxy-phosphoryl]methyl]phosphinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H29N10O14P3S/c22-16-10-18(26-3-24-16)30(5-28-10)20-14(34)12(32)8(43-20)1-41-46(36,37)7-47(38,39)45-48(40,49)42-2-9-13(33)15(35)21(44-9)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-35H,1-2,7H2,(H,36,37)(H,38,39)(H,40,49)(H2,22,24,26)(H2,23,25,27)/t8-,9-,12-,13-,14+,15+,20+,21+,48?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UJCWOSLCGXVJOD-FTHPWWDDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 770.07982780 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H29N10O14P3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 770.5 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)(CP(=O)(O)OP(=S)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)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)(CP(=O)(O)OP(=S)(O)OC[C@H]4[C@@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 393 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 770.07982780 49 8 8 0 0 0 0 0 1 -1