71297201 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 10 -1 15 -1 17 -1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 12 14 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 27 28 29 29 30 30 30 31 31 32 32 33 33 33 34 34 34 35 36 37 37 37 38 38 38 40 41 41 41 42 42 42 44 7 9 10 11 9 13 15 16 12 13 17 18 28 29 26 59 27 60 31 39 45 45 28 35 36 30 39 58 32 39 61 36 40 35 44 43 44 43 73 74 27 28 46 29 47 48 31 49 32 33 50 51 52 38 53 34 54 55 37 56 57 40 64 41 62 63 65 66 67 43 42 68 69 45 70 71 72 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 2 1 1 1 1 1 1 1 26 5 28 27 46 2 1 27 6 26 29 47 1 1 28 4 19 26 48 1 1 29 4 27 31 49 1 1 30 20 32 33 50 1 1 32 21 38 30 53 2 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 10.198 11.9209 5.9405 3.4026 4.6844 7.6651 20.5115 9.2852 9.0615 7.8888 12.7309 11.1109 13.7466 10.6063 9.7897 12.5073 11.3345 4.6783 19.0186 20.4213 4.6783 2.866 2 2.866 4.4026 4.9917 4.9889 5.9422 18.8124 6.7523 19.6793 17.8996 17.0895 3.732 5.2619 16.1767 19.7855 20.013 3.732 15.3667 14.4538 2.866 2 13.6438 4.1201 5.4309 5.4266 6.4942 18.3299 7.0999 6.307 20.2585 18.2471 17.4543 16.7419 17.5348 18.603 3.0935 5.1 21.0279 16.5243 15.7314 5.8819 20.402 19.8514 19.169 15.0191 15.8119 14.8014 14.0086 1.4631 2.3291 3.403 1.7879 1.966 2.144 0.0235 0.5279 2.2857 1.2015 0.9047 2.3743 0.9779 2.598 2.7304 1.5577 1.3274 2.8788 1.0531 1.334 2.9541 -1.2344 1.8778 2.6844 -2.8439 -1.0392 -2.5392 -4.0392 0.5261 1.3341 -0.2839 1.0235 2.8563 1.6098 3.3548 3.2646 2.6782 -1.5392 -2.0392 3.0866 4.3492 1.7716 -2.5392 2.5002 2.9085 -3.0392 -1.5392 2.3221 -0.0258 1.7718 -0.7231 0.741 2.467 2.1232 2.0413 3.576 3.778 3.6961 2.1648 2.2468 1.4178 1.0653 2.7458 2.8123 3.6 3.518 -2.0392 4.2833 4.9656 4.415 1.9868 2.0687 3.4219 3.34 -1.2292 -4.3492 -4.3492 8 8 8 8 8 8 8 8 6 6 5 5 6 6 8 8 19 19 22 22 23 23 24 24 26 27 28 29 30 32 35 40 35 36 36 40 35 44 43 44 5 6 19 31 33 38 40 43 -3 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1200 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 5 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 00000371E07BBC03000000000000000000000000000162C480002C000000000000005801F800001E0010082000083CE1970607F8BFCC1710A84106F17C8080802D1110A00150A128541083581240C8401E44080F1602D30021F8F8A28000000000000000000000000000000000000000000000 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-oxido-phosphoryl] [6-[(4R,5S)-5-methyl-2-oxo-imidazolidin-4-yl]hexanoyloxy-oxido-phosphoryl] 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-oxidophosphoryl] [[6-[(4R,5S)-5-methyl-2-oxo-4-imidazolidinyl]-1-oxohexoxy]-oxidophosphoryl] 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-oxidophosphoryl] [6-[(4<I>R</I>,5<I>S</I>)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy-oxidophosphoryl] 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-oxidophosphoryl] [6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy-oxidophosphoryl] 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-oxidanidyl-phosphoryl] [6-[(4R,5S)-5-methyl-2-oxidanylidene-imidazolidin-4-yl]hexanoyloxy-oxidanidyl-phosphoryl] 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-oxido-phosphoryl] [6-[(4R,5S)-2-keto-5-methyl-imidazolidin-4-yl]hexanoyloxy-oxido-phosphoryl] phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H32N7O15P3/c1-10-11(26-20(31)25-10)5-3-2-4-6-13(28)40-44(34,35)42-45(36,37)41-43(32,33)38-7-12-15(29)16(30)19(39-12)27-9-24-14-17(21)22-8-23-18(14)27/h8-12,15-16,19,29-30H,2-7H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H2,21,22,23)(H2,25,26,31)/p-3/t10-,11+,12+,15+,16+,19+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RUTXJSYQOQWGNK-DVYGUSRMSA-K Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 700.09344924 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H29N7O15P3-3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 700.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(NC(=O)N1)CCCCCC(=O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 335 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 700.09344924 45 6 6 0 0 0 0 0 1 -1