70511345 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 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 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 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 21 21 21 22 22 22 23 23 23 24 25 25 25 26 26 26 28 28 28 29 29 29 13 15 12 36 14 37 16 39 27 28 27 13 17 18 18 19 17 24 20 21 44 20 24 13 14 30 31 15 32 16 33 34 35 19 38 20 22 40 41 23 42 43 25 45 46 49 26 47 48 27 50 51 29 52 53 54 55 56 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 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 12 2 13 14 30 3 1 13 1 7 12 31 1 1 14 3 12 15 32 3 1 15 1 14 16 33 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 9.4046 6.8666 8.1485 11.1292 2.866 4.5981 8.1424 8.1424 6.3301 6.3301 5.4641 7.8666 8.453 8.4558 9.4064 10.2164 7.1962 8.726 7.1962 6.3301 5.4641 5.4641 4.5981 5.4641 4.5981 3.732 3.732 2.866 2 7.5861 7.8405 7.8436 9.9583 10.564 9.7711 6.5576 8.5641 9.346 11.6314 5.252 4.8535 5.6762 6.0747 6.8671 4.386 3.9875 4.8101 5.2087 4.9272 3.52 3.1215 3.0781 3.4766 1.69 1.4631 2.31 3.9202 4.4246 6.1824 5.0982 -5.1424 -5.1424 2.6623 1.0528 2.8575 -0.1425 1.3576 4.4228 3.6128 5.2308 4.9202 5.5066 2.3575 1.8576 1.3576 0.8575 -0.6425 -1.6424 -2.1425 2.3575 -3.1425 -3.6424 -4.6424 -6.1424 -6.6424 4.9757 3.5169 5.3289 4.6377 6.02 5.938 4.962 6.6424 1.8576 5.4618 -0.0598 -0.7501 -2.2251 -1.5348 -0.4525 -1.5598 -2.2501 -3.7251 -3.0348 2.6676 -3.0598 -3.7501 -6.7251 -6.0348 -6.1055 -6.9524 -7.1794 8 8 8 8 8 8 8 8 3 5 3 5 8 8 7 7 8 8 9 9 11 11 12 13 14 15 17 19 17 18 18 19 17 24 20 24 2 7 3 16 19 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 529 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000001624000002C000000000000005801F800001E0010080000081CE1970607F8BFCC1600A80106F16C0080802D1110A00150A128541083581240C8401E44080F1002D30021F878020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 6-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]hexanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-purinyl]amino]hexanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 6-[[9-[(2<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 6-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 6-[[9-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]hexanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[9-[(2R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]purin-6-yl]amino]hexanoic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H27N5O6/c1-2-28-12(25)6-4-3-5-7-19-16-13-17(21-9-20-16)23(10-22-13)18-15(27)14(26)11(8-24)29-18/h9-11,14-15,18,24,26-27H,2-8H2,1H3,(H,19,20,21)/t11-,14?,15?,18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BATBFSBNVLJHSA-CODXDQQMSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.19613360 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H27N5O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CCCCCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CCCCCNC1=C2C(=NC=N1)N(C=N2)[C@H]3C(C([C@H](O3)CO)O)O 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 2021.05.07 409.19613360 29 4 2 2 0 0 0 0 1 -1