68949807 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 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 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 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 20 21 22 22 24 24 25 25 26 27 11 14 12 35 13 37 16 39 11 18 19 19 20 18 27 21 43 44 23 27 23 46 47 12 15 13 28 14 29 16 30 17 31 32 33 34 21 22 20 36 23 24 25 38 26 40 26 41 42 45 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 11 1 5 12 15 1 1 12 2 11 13 28 1 1 13 3 12 14 29 1 1 14 1 13 16 30 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 4.0384 6.5781 5.3024 3.3384 4.6783 4.6783 2.866 7.7856 2 2.866 4.9889 5.5781 4.9917 4.0401 5.7969 3.2321 6.2022 3.732 5.2619 3.732 7.1964 5.6129 2.866 7.6016 6.0181 7.0125 2 5.8606 5.6043 3.4872 6.4155 5.3144 2.6365 2.9594 6.889 5.8819 4.8883 4.9964 2.8374 8.2181 5.6528 7.2637 8.4021 7.5344 1.4631 2.3291 3.403 0.7135 1.2092 2.9714 3.2971 -0.5476 -2.1571 -0.3524 -0.3988 -1.8524 -3.3524 0.4029 1.2109 2.0209 1.7136 -0.1863 2.3027 -1.1005 -0.8524 -1.3524 -1.8524 -1.2068 -1.9086 -2.3524 -2.121 -2.8228 -2.929 -0.8524 1.7628 2.1168 1.433 -0.1441 -0.5757 2.4747 1.746 1.7456 -1.3524 3.4329 -1.8427 3.6624 -2.1869 -3.3238 -3.4958 -0.4647 0.168 -0.5424 -3.6624 -3.6624 8 8 8 8 8 8 8 8 5 5 5 6 8 8 8 8 8 8 8 8 5 5 6 6 7 7 9 9 11 12 13 14 17 17 18 20 21 22 24 25 18 19 19 20 18 27 23 27 15 2 3 16 21 22 20 23 24 25 26 26 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 530 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000001624000003C400000000000005801FC00001E00100800000C1CA19F0635F0BF4C1600A0032663640082802D3112A009D8202874988B7822C0D9D19E64086FD003DBC827F0F0F70E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-[(2-aminophenyl)methyl]-2-(6-aminopurin-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,3R,4S,5R)-2-[(2-aminophenyl)methyl]-2-(6-aminopurin-9-yl)-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>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-[(2-aminophenyl)methyl]-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-[(2-aminophenyl)methyl]-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-[(2-aminophenyl)methyl]-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)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-(2-aminobenzyl)-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H20N6O4/c18-10-4-2-1-3-9(10)5-17(14(26)13(25)11(6-24)27-17)23-8-22-12-15(19)20-7-21-16(12)23/h1-4,7-8,11,13-14,24-26H,5-6,18H2,(H2,19,20,21)/t11-,13-,14-,17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KAKNTJDDRSZHOK-LSCFUAHRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.15460314 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H20N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)CC2(C(C(C(O2)CO)O)O)N3C=NC4=C(N=CN=C43)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)C[C@@]2([C@@H]([C@@H]([C@H](O2)CO)O)O)N3C=NC4=C(N=CN=C43)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 166 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.15460314 27 4 4 0 0 0 0 0 1 -1