70613585 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 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 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 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 18 19 19 19 20 20 20 22 22 22 23 23 23 24 25 25 25 11 14 12 32 13 33 15 39 11 16 17 16 19 34 16 18 17 24 21 24 21 45 46 12 26 13 27 14 28 15 29 30 31 18 21 20 35 36 22 37 38 23 40 41 25 42 43 44 47 48 49 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 1 5 12 26 1 1 12 2 11 13 27 3 1 13 3 12 14 28 3 1 14 1 13 15 29 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 4.4026 6.7485 6.7523 3.7066 4.6783 6.2619 4.6783 2.866 2 2.866 4.9889 5.9405 5.9422 4.9917 4.6844 5.2619 3.732 3.732 6.7619 7.7619 2.866 8.2619 9.2619 2 9.7619 5.4266 6.4934 6.4942 4.3795 5.2985 4.7071 7.3154 6.6886 6.5719 6.1793 6.8695 8.3445 7.6542 3.516 7.6793 8.3695 9.8445 9.1542 1.4631 2.3291 3.403 9.2249 10.0719 10.2988 1.3021 0.2102 2.3858 3.2713 -0.4585 -1.2632 -2.0679 -0.2632 -1.7632 -3.2632 0.4921 0.7994 1.7994 2.1101 3.0617 -1.2632 -0.7632 -1.7632 -2.1292 -2.1292 -2.2632 -2.9952 -2.9952 -0.7632 -3.8613 0.0529 1.08 1.517 2.2081 3.1469 3.6813 0.4614 3.0025 -0.7263 -2.3413 -2.7398 -1.9172 -1.5186 3.8613 -3.2073 -3.6058 -2.7832 -2.3847 -0.4532 -3.5732 -3.5732 -4.1713 -4.3982 -3.5513 8 8 8 8 8 8 8 8 6 3 3 6 8 8 5 5 7 7 8 8 9 9 11 12 13 14 17 18 16 17 16 18 17 24 21 24 5 2 3 15 18 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 433 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073B8000000000000000000000000000001624000002C000000000000005801F800001E0010080000081CE1970607F0BFCC1600A0010661640080802D1110A00150A028541083580240C8401E44080F1002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5R)-2-[6-amino-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5R)-2-[6-amino-8-(pentylamino)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,5<I>R</I>)-2-[6-amino-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5R)-2-[6-amino-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5R)-2-[6-azanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5R)-2-[6-amino-8-(amylamino)purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H24N6O4/c1-2-3-4-5-17-15-20-9-12(16)18-7-19-13(9)21(15)14-11(24)10(23)8(6-22)25-14/h7-8,10-11,14,22-24H,2-6H2,1H3,(H,17,20)(H2,16,18,19)/t8-,10?,11?,14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OTIPDTUHAZOPTP-BUTJNPDOSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.18590327 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H24N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.39 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCNC1=NC2=C(N=CN=C2N1C3C(C(C(O3)CO)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCNC1=NC2=C(N=CN=C2N1[C@H]3C(C([C@H](O3)CO)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 152 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.18590327 25 4 2 2 0 0 0 0 1 -1