71507449 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 15 15 15 8 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 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 23 1 24 -1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 9 12 13 15 17 17 17 18 18 19 19 20 20 21 21 21 22 22 23 25 25 25 26 26 27 28 28 29 29 30 31 32 34 35 35 35 35 36 36 36 37 37 37 38 38 38 39 39 40 40 7 8 9 10 8 11 13 14 11 12 15 16 27 28 25 47 26 48 29 59 39 66 67 27 30 31 31 32 30 34 33 34 33 57 58 23 40 24 26 27 41 28 42 43 29 44 45 46 32 49 33 50 36 37 51 52 38 53 54 39 55 56 40 60 61 62 63 64 65 1 1 1 2 1 1 1 2 1 1 1 2 1 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 25 5 27 26 41 2 1 26 6 25 28 42 1 1 27 4 17 25 43 1 1 28 4 26 29 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 8.4752 10.198 11.9209 5.9405 3.4026 4.6844 7.6651 9.2852 9.0615 7.8888 11.1109 12.7309 10.6063 9.7897 12.5073 11.3345 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 2 15.3667 16.1767 14.4538 17.0895 13.6438 17.8996 4.122 5.4309 5.4266 6.4942 7.0999 6.307 3.0935 5.1 5.8819 1.4631 15.0191 15.8119 16.5243 15.7314 14.8014 14.0086 2.3291 3.403 8.8084 16.7419 17.5348 13.2962 14.089 18.2471 17.4543 10.2428 12.2541 1.948 2.126 2.3041 0.1835 0.6879 2.4458 1.3616 2.5343 1.1379 2.758 1.7177 2.8905 3.0389 1.2132 1.4941 3.1141 -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 -1.3791 2.6602 3.2466 3.0685 2.8383 2.4822 3.4247 1.2391 1.9318 -0.563 0.9011 2.2833 2.2013 1.2254 2.9058 -1.8791 -1.0691 2.1468 2.2288 3.76 3.6781 3.5819 3.5 -4.1891 -4.1891 0.572 2.3249 2.4068 1.9688 2.0507 3.9381 3.8561 3.5411 0.9281 8 8 8 8 8 8 8 8 6 6 5 5 8 8 17 17 18 18 19 19 20 20 25 26 27 28 30 32 30 31 31 32 30 34 33 34 5 6 17 29 32 33 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 19 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 00000371E07BFC030000000000000000000000000001624000002C000000000000005801F800001E0018082000081CE1970605F0BF4C1710A2410661648080802D1110A001502028541083580240C8401E44080F0002D30021F070020000000000000000000000000000000000000000000000 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] [6-azidohexoxy(hydroxy)phosphoryl] hydrogen phosphate 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] [6-azidohexoxy(hydroxy)phosphoryl] hydrogen phosphate 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] [6-azidohexoxy(hydroxy)phosphoryl] hydrogen phosphate 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] [6-azidohexoxy(hydroxy)phosphoryl] hydrogen phosphate 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] [6-azidohexoxy(oxidanyl)phosphoryl] hydrogen phosphate 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] [6-azidohexoxy(hydroxy)phosphoryl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H27N8O13P3/c17-14-11-15(20-8-19-14)24(9-21-11)16-13(26)12(25)10(35-16)7-34-39(29,30)37-40(31,32)36-38(27,28)33-6-4-2-1-3-5-22-23-18/h8-10,12-13,16,25-26H,1-7H2,(H,27,28)(H,29,30)(H,31,32)(H2,17,19,20)/t10-,12-,13-,16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JQUCSDNHXSQXHA-XNIJJKJLSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 632.09104394 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H27N8O13P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 632.4 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)(O)OCCCCCCN=[N+]=[N-])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)(O)OCCCCCCN=[N+]=[N-])O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 283 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 632.09104394 40 4 4 0 0 0 0 0 1 -1