70693395 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 8 8 8 8 8 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 19 20 21 21 21 22 23 24 24 26 26 27 12 15 13 39 14 40 24 50 26 53 15 20 22 17 41 42 22 23 20 27 25 27 25 51 52 13 16 28 14 29 15 30 31 17 32 33 18 34 19 35 36 21 37 38 23 24 43 44 45 25 26 46 47 48 49 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 12 1 13 16 28 1 1 13 2 14 12 29 2 1 14 3 15 13 30 2 1 15 1 6 14 31 1 1 17 7 16 18 34 3 1 24 4 21 26 46 3 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 5.9405 4.6844 3.4026 10.5065 10.7121 4.6783 8.4752 4.6783 2.866 2 2.866 5.9422 4.9917 4.4026 4.9889 6.7523 7.6651 7.7679 8.6808 3.732 8.7836 5.2619 3.732 9.6964 2.866 9.7992 2 6.4942 5.4309 4.122 5.4266 7.0999 6.307 7.6014 7.1495 7.6169 9.2992 8.8318 5.1 3.0935 9.0411 8.4114 8.1652 8.6326 5.8819 10.2624 9.1808 9.6482 1.4631 11.0724 2.3291 3.403 10.7758 0.8252 3.0874 1.3296 -0.2164 -2.2058 -0.4327 2.5896 -2.0422 -0.2375 -1.7374 -3.2374 1.8252 2.1358 1.3278 0.5178 2.4116 2.0032 1.0085 0.6002 -0.7375 -0.3945 -1.2374 -1.7374 -0.8028 -2.2374 -1.7975 -0.7375 1.5427 2.5735 1.8807 0.0786 2.925 2.843 2.6199 1.0528 0.4072 0.5559 1.2015 3.5474 1.867 2.3365 3.2063 -0.3502 -0.9958 -1.2374 -1.056 -1.7532 -2.3988 -0.4275 -0.4696 -3.5474 -3.5474 -2.8225 8 8 8 8 8 8 8 8 5 6 6 5 3 8 8 3 6 6 8 8 9 9 10 10 12 13 14 15 17 20 23 24 20 22 22 23 20 27 25 27 16 2 3 6 7 23 25 4 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 477 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000001624000002C000000000000005801F800001E0010080000083CE1970605F0BF4C1600A0010661640080802D1110A00150A028541083580240C8401E44080F1002D30021B0D0A10000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R,5R)-2-(2-amino-6,7-dihydroxy-heptyl)-5-(6-aminopurin-9-yl)tetrahydrofuran-3,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R,5R)-2-(2-amino-6,7-dihydroxyheptyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol 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>)-2-(2-amino-6,7-dihydroxyheptyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R,5R)-2-(2-amino-6,7-dihydroxyheptyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-azanyl-6,7-bis(oxidanyl)heptyl]oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-adenin-9-yl-5-(2-amino-6,7-dihydroxy-heptyl)tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H26N6O5/c17-8(2-1-3-9(24)5-23)4-10-12(25)13(26)16(27-10)22-7-21-11-14(18)19-6-20-15(11)22/h6-10,12-13,16,23-26H,1-5,17H2,(H2,18,19,20)/t8?,9?,10-,12-,13-,16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IFSCNAAUPVZFBR-FDEMZPBOSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.19646795 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H26N6O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.42 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CC(CCCC(CO)O)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)CC(CCCC(CO)O)N)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 186 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.19646795 27 6 4 2 0 0 0 0 1 -1