71507520 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 15 15 15 15 8 8 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 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 26 1 27 -1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 10 14 16 18 20 20 20 21 21 22 22 23 23 24 24 24 25 25 26 28 28 28 29 29 30 31 31 32 32 33 34 35 37 37 37 37 38 38 38 39 39 39 40 40 40 41 41 42 43 43 43 44 44 8 9 10 11 12 14 15 41 9 13 16 17 12 13 18 19 30 31 28 51 29 52 32 69 72 73 74 30 33 34 34 35 33 42 36 42 36 67 68 26 44 27 29 30 45 31 46 47 32 48 49 50 35 53 36 38 39 54 55 40 56 57 41 58 59 43 60 61 62 63 64 44 65 66 70 71 1 1 1 2 1 1 2 1 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 1 1 1 28 6 30 29 45 2 1 29 7 28 31 46 1 1 30 5 20 28 47 1 1 31 5 29 32 48 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 8.4752 13.6438 10.198 11.9209 5.9405 3.4026 4.6844 7.6651 9.2852 9.0615 7.8888 12.7309 11.1109 14.0521 13.2355 10.6063 9.7897 12.5073 11.3345 4.6783 4.6783 2.866 2 2.866 20.5353 21.4481 22.361 4.4026 4.9917 4.9889 5.9422 6.7523 3.732 5.2619 3.732 2.866 16.2795 17.0895 15.3667 18.0024 14.5566 2 18.8124 19.7252 4.122 5.4309 5.4266 6.4942 7.0999 6.307 3.0935 5.1 5.8819 15.9319 16.7247 17.4371 16.6443 15.7142 14.9214 17.6548 18.4476 14.209 15.0019 1.4631 19.16 18.3672 2.3291 3.403 8.8084 19.3777 20.1705 13.6885 10.2428 12.2541 2.0939 2.6281 2.272 2.45 0.3295 0.8338 2.5917 1.5075 2.6803 1.2839 2.9039 3.0364 1.8637 3.541 1.7153 3.1848 1.3591 1.64 3.2601 -0.9284 -2.5379 -0.7332 -2.2332 -3.7332 3.3404 2.9321 2.5237 0.8321 1.6401 0.0221 1.3294 1.9158 -1.2332 -1.7332 -2.2332 -2.7332 2.3979 2.9842 2.8062 2.5759 2.2198 -1.2332 3.1623 2.754 1.385 2.0778 -0.4171 1.047 2.4292 2.3473 1.3713 3.0517 -1.7332 1.8845 1.9664 3.4976 3.4157 3.3196 3.2376 2.0625 2.1445 1.7064 1.7883 -0.9232 3.6757 3.5938 -4.0432 -4.0432 0.7179 2.2406 2.3225 4.0432 3.687 1.074 8 8 8 8 8 8 8 8 6 6 5 5 8 8 20 20 21 21 22 22 23 23 28 29 30 31 33 35 33 34 34 35 33 42 36 42 6 7 20 32 35 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1210 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BFC038000000000000000000000000001624000002C000000000000005801F800001E0818082000081CE9970605F0BF4C1710A2410661648080802D1110A001502028541083580240C8401E44080F0002D30021F0B0020000000000000000000000000000000000000000000000 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-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-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-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-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-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-hydroxy-phosphoryl]oxy-(7-azidoheptyl)phosphinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H30N8O15P4/c18-15-12-16(21-9-20-15)25(10-22-12)17-14(27)13(26)11(37-17)8-36-42(30,31)39-44(34,35)40-43(32,33)38-41(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)(H,34,35)(H2,18,20,21)/t11-,13-,14-,17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OWVBGDYBIJTELO-LSCFUAHRSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 710.07811027 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H30N8O15P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 710.4 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)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)(O)OP(=O)(CCCCCCCN=[N+]=[N-])O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 320 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 710.07811027 44 4 4 0 0 0 0 0 1 -1