71067508 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 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 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 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 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 23 24 27 27 27 28 28 28 11 14 12 48 13 49 21 50 11 22 23 15 25 46 22 25 23 24 25 26 26 27 28 12 29 13 30 14 31 21 32 16 17 33 18 34 35 19 36 37 20 38 39 20 40 41 42 43 44 45 24 47 26 51 52 53 54 55 56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 11 1 5 12 29 1 1 12 2 11 13 30 3 1 13 3 12 14 31 3 1 14 1 13 21 32 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 7.8666 10.2126 10.2164 8.8189 8.1424 4.5981 6.3301 8.1424 5.4641 6.3301 8.453 9.4046 9.4064 8.4558 3.732 2.866 3.732 2 2.866 2 8.1485 7.1962 8.726 7.1962 5.4641 6.3301 5.4641 7.1962 7.8405 9.3066 9.9583 7.8436 3.732 3.2646 2.4675 3.9441 4.3426 1.788 1.3894 2.4675 3.2646 1.3894 1.788 7.7676 7.6005 4.5981 9.346 10.7795 10.7823 8.6283 5.1541 4.9272 5.7741 6.8862 7.7331 7.5062 0.9869 -0.105 2.0706 3.4884 -0.7737 -0.5784 -0.5784 -2.3832 -2.0784 -3.5784 0.1768 0.4842 1.4842 1.7949 -1.0784 -0.5784 -2.0784 -1.0784 -2.5784 -2.0784 2.7464 -1.0784 -1.5784 -2.0784 -1.0784 -2.5784 -4.0784 -4.0784 0.0809 -0.128 1.2018 1.8929 -0.4584 -0.1035 -0.1035 -2.661 -1.9708 -0.4958 -1.1861 -3.0534 -3.0534 -1.9708 -2.661 3.2357 2.4563 0.0416 -1.5784 0.1462 1.8174 4.0784 -3.5415 -4.3884 -4.6154 -4.6154 -4.3884 -3.5415 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 22 24 22 23 22 25 23 24 25 26 5 2 3 21 24 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 522 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000001624000003C400000000000005801F800001E0010080000083CE1970607F0BFCC1600A0010661640080802D1110A00150A028541083580240C8401E44080F1002D30021F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5R)-2-[2-(cyclohexylamino)-6-(dimethylamino)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-[2-(cyclohexylamino)-6-(dimethylamino)-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-[2-(cyclohexylamino)-6-(dimethylamino)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-[2-(cyclohexylamino)-6-(dimethylamino)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-[2-(cyclohexylamino)-6-(dimethylamino)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-[2-(cyclohexylamino)-6-(dimethylamino)purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H28N6O4/c1-23(2)15-12-16(22-18(21-15)20-10-6-4-3-5-7-10)24(9-19-12)17-14(27)13(26)11(8-25)28-17/h9-11,13-14,17,25-27H,3-8H2,1-2H3,(H,20,21,22)/t11-,13?,14?,17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OHUZEDJJIGGESA-PKNZVCHQSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.21720340 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H28N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=NC(=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)NC4CCCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=NC(=NC2=C1N=CN2[C@H]3C(C([C@H](O3)CO)O)O)NC4CCCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 129 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.21720340 28 4 2 2 0 0 0 0 1 -1