71507451 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 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 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 22 1 23 -1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 9 12 14 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 24 24 24 25 25 26 27 27 28 28 29 30 31 33 33 33 33 34 34 34 35 35 35 36 36 37 37 37 38 39 39 39 40 40 7 8 9 11 10 12 13 36 8 10 14 15 26 27 24 47 25 48 28 65 68 69 26 29 30 30 31 29 38 32 38 32 63 64 22 40 23 25 26 41 27 42 43 28 44 45 46 31 49 32 34 35 50 51 36 52 53 37 54 55 56 57 39 58 59 60 40 61 62 66 67 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 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 24 5 26 25 41 2 1 25 6 24 27 42 1 1 26 4 16 24 43 1 1 27 4 25 28 44 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 8.4752 11.9209 10.198 5.9405 3.4026 4.6844 7.6651 9.2852 9.0615 11.1109 7.8888 12.5073 11.3345 10.6063 9.7897 4.6783 4.6783 2.866 2 2.866 18.8124 19.6224 20.4325 4.4026 4.9917 4.9889 5.9422 6.7523 3.732 5.2619 3.732 2.866 14.4538 13.6438 15.3667 12.7309 16.1767 2 17.0895 17.8996 4.122 5.4309 5.4266 6.4942 7.0999 6.307 3.0935 5.1 5.8819 14.8014 14.0086 13.2962 14.089 15.0191 15.8119 13.0785 12.2857 16.5243 15.7314 1.4631 16.7419 17.5348 2.3291 3.403 8.8084 18.2471 17.4543 12.2541 10.2428 1.948 2.3041 2.126 0.1835 0.6879 2.4458 1.3616 2.5343 1.1379 1.7177 2.758 1.4941 3.1141 3.0389 1.2132 -1.0744 -2.6839 -0.8791 -2.3791 -3.8791 3.0164 3.6027 4.1891 0.6862 1.4942 -0.1239 1.1835 1.7699 -1.3791 -1.8791 -2.3791 -2.8791 3.0685 2.4822 2.6602 2.8905 3.2466 -1.3791 2.8383 3.4247 1.2391 1.9318 -0.563 0.9011 2.2833 2.2013 1.2254 2.9058 -1.8791 3.5819 3.5 1.9688 2.0507 2.1468 2.2288 3.4039 3.3219 3.76 3.6781 -1.0691 2.3249 2.4068 -4.1891 -4.1891 0.572 3.9381 3.8561 0.9281 3.5411 8 8 8 8 8 8 8 8 6 6 5 5 8 8 16 16 17 17 18 18 19 19 24 25 26 27 29 31 29 30 30 31 29 38 32 38 5 6 16 28 31 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BFC030000000000000000000000000001624000002C000000000000005801F800001E0818082000081CE9970605F0BF4C1710A2410661648080802D1110A001502028541083580240C8401E44080F0002D30021F0B0020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-(7-azidoheptyl)phosphinic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(7-azidoheptyl)phosphinic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[(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-hydroxyphosphoryl]oxy-(7-azidoheptyl)phosphinic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(7-azidoheptyl)phosphinic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-(7-azidoheptyl)phosphinic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-(7-azidoheptyl)phosphinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H29N8O12P3/c18-15-12-16(21-9-20-15)25(10-22-12)17-14(27)13(26)11(35-17)8-34-39(30,31)37-40(32,33)36-38(28,29)7-5-3-1-2-4-6-23-24-19/h9-11,13-14,17,26-27H,1-8H2,(H,28,29)(H,30,31)(H,32,33)(H2,18,20,21)/t11-,13-,14-,17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZGQIEUUKGRTEBH-LSCFUAHRSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 630.11177938 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H29N8O12P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 630.4 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)OP(=O)(O)OP(=O)(CCCCCCCN=[N+]=[N-])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)OP(=O)(O)OP(=O)(CCCCCCCN=[N+]=[N-])O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 273 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 630.11177938 40 4 4 0 0 0 0 0 1 -1