70869217 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 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 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 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 13 14 14 15 15 16 16 17 17 17 18 18 19 20 21 21 22 23 24 25 25 27 27 28 28 29 30 11 15 12 40 14 42 18 46 11 19 20 22 24 44 20 23 19 30 26 30 26 51 52 12 13 14 31 16 17 32 15 33 18 34 21 22 35 36 37 38 39 23 41 24 25 43 26 27 28 45 29 47 29 48 49 50 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 2 1 2 2 1 1 1 1 2 1 1 1 11 1 5 12 13 1 1 12 2 11 14 31 1 1 13 11 16 17 32 3 1 14 3 12 15 33 1 1 15 1 14 18 34 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 4.0384 6.445 5.3024 3.3384 4.6783 6.3648 4.6783 2.866 2 2.866 4.9889 5.5781 5.7969 4.9917 4.0401 6.2021 6.7112 3.2321 3.732 5.2619 7.1743 5.7028 3.732 7.2754 7.9853 2.866 8.1875 8.8974 8.9985 2 5.9922 5.8628 5.6043 3.4872 6.9624 7.278 6.46 2.6365 2.9594 6.4461 5.8819 4.8883 5.086 6.2327 7.9226 2.8374 8.2502 9.4003 9.564 1.4631 2.3291 3.403 0.7135 1.7094 2.9714 3.2971 -0.5476 -2.7018 -2.1571 -0.3524 -1.8524 -3.3524 0.4029 1.2109 -0.1863 2.0209 1.7136 -1.1006 0.2189 2.3027 -0.8524 -1.3524 -1.3081 -1.9602 -1.8524 -2.303 -0.7231 -2.3524 -2.7128 -1.133 -2.1279 -0.8524 0.7494 0.4302 2.1168 1.433 -0.348 0.4701 0.7857 2.4747 1.746 2.3294 -1.3524 3.4329 -2.0228 -3.3075 -0.1063 3.6624 -3.3297 -0.7703 -2.382 -0.5424 -3.6624 -3.6624 8 8 8 8 8 8 8 8 8 8 6 5 3 5 6 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 9 9 11 12 13 14 15 16 16 19 21 21 23 24 25 27 28 19 20 22 24 20 23 19 30 26 30 5 2 17 3 18 21 22 23 24 25 26 27 28 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 630 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000000162C480003C400000000000005801FE00001E00100800000D1CE19F063FF0FFCD9600A0033667640082802D3112A009D9A03874988B78E2C0D9D19E64086FD003DBC827F0F0F70E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]tetrahydrofuran-3,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]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>R</I>,4<I>S</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1<I>H</I>-indol-3-yl)ethyl]oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]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-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]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-2-[1-(1H-indol-3-yl)ethyl]-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22N6O4/c1-10(12-6-22-13-5-3-2-4-11(12)13)20(17(29)16(28)14(7-27)30-20)26-9-25-15-18(21)23-8-24-19(15)26/h2-6,8-10,14,16-17,22,27-29H,7H2,1H3,(H2,21,23,24)/t10?,14-,16-,17-,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OYJYRYHZTKDTIZ-ZKFWECIDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.17025320 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CNC2=CC=CC=C21)C3(C(C(C(O3)CO)O)O)N4C=NC5=C(N=CN=C54)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CNC2=CC=CC=C21)[C@@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)N4C=NC5=C(N=CN=C54)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 155 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.17025320 30 5 4 1 0 0 0 0 1 -1