70920819 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 79 80 81 82 83 84 85 86 15 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 24 24 25 26 27 29 30 30 30 31 31 32 32 32 33 33 34 34 34 35 35 36 36 36 37 37 38 38 38 39 39 40 40 40 41 41 42 42 42 43 43 43 5 6 7 8 22 23 20 50 21 51 24 30 56 57 31 32 33 34 35 36 37 38 39 40 41 42 22 25 26 26 27 25 29 28 29 28 54 55 21 22 44 23 45 46 24 47 48 49 27 52 28 53 31 58 59 60 61 33 62 63 64 65 35 66 67 68 69 37 70 71 72 73 39 74 75 76 77 41 78 79 80 81 43 82 83 84 85 86 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 2 1 1 2 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20 3 22 21 44 2 1 21 4 20 23 45 1 1 22 2 15 20 46 1 1 23 2 21 24 47 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 79 80 81 82 83 84 85 86 8.4752 5.9405 3.4026 4.6844 7.6651 9.2852 9.0615 7.8888 11.9209 14.4538 17.0895 19.6224 22.2581 24.791 4.6783 4.6783 2.866 2 2.866 4.4026 4.9917 4.9889 5.9422 6.7523 3.732 5.2619 3.732 2.866 2 10.198 11.0081 12.7309 13.6438 15.3667 16.1767 17.8996 18.8124 20.5353 21.3453 23.0682 23.981 25.7039 26.5139 4.122 5.4309 5.4266 6.4942 7.0999 6.307 3.0935 5.1 5.8819 1.4631 2.3291 3.403 8.8084 8.1419 9.8504 10.6433 11.3557 10.5628 13.0785 12.2857 13.2962 14.089 15.0191 15.8119 16.5243 15.7314 18.2471 17.4543 18.4648 19.2576 20.1877 20.9805 21.6929 20.9001 23.4158 22.6229 23.6334 24.4263 25.3563 26.1491 26.8775 27.0161 26.1504 1.885 0.1206 0.625 2.3828 1.2986 2.4714 1.075 2.695 2.2411 3.0056 2.7753 3.5398 3.3096 4.074 -1.1373 -2.7468 -0.9421 -2.4421 -3.9421 0.6232 1.4312 -0.1868 1.1206 1.7069 -1.4421 -1.9421 -2.4421 -2.9421 -1.4421 2.0631 2.6495 2.8275 2.4192 2.5973 3.1837 3.3617 2.9534 3.1315 3.7179 3.8959 3.4876 3.6657 4.2521 1.1761 1.8689 -0.626 0.8381 2.2203 2.1384 1.1624 2.8428 -1.9421 -1.1321 -4.2521 -4.2521 0.509 3.261 1.5497 1.6316 3.1629 3.0809 3.3409 3.259 1.9058 1.9878 2.0839 2.1658 3.6971 3.6151 3.8751 3.7932 2.44 2.522 2.6181 2.7 4.2313 4.1493 4.4093 4.3274 2.9742 3.0562 3.1523 3.2342 3.7498 4.6156 4.7543 8 8 8 8 8 8 8 8 6 6 5 5 8 8 15 15 16 16 17 17 18 18 20 21 22 23 25 27 25 26 26 27 25 29 28 29 3 4 15 24 27 28 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 739 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 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 24 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBC020000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970607F0BF4C1710A0010661640080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 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-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-dihydroxy-phosphonium 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-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-dihydroxyphosphonium 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-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-dihydroxyphosphanium 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-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-dihydroxyphosphanium 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-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-bis(oxidanyl)phosphanium 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-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-dihydroxy-phosphonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H43N5O13P/c1-2-34-3-4-35-5-6-36-7-8-37-9-10-38-11-12-39-13-14-40-43(32,33)41-15-18-20(30)21(31)24(42-18)29-17-28-19-22(25)26-16-27-23(19)29/h16-18,20-21,24,30-33H,2-15H2,1H3,(H2,25,26,27)/q+1/t18-,20-,21-,24-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DNKNVXCKAQYZFY-UMCMBGNQSA-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 2021.05.07 640.25949844 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H43N5O13P+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOCCOCCOCCOCCOCCOCCO[P+](O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOCCOCCOCCOCCOCCOCCO[P+](O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 234 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.25949844 43 4 4 0 0 0 0 0 1 -1