24867503 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 8 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 16 17 18 19 19 19 21 22 22 22 12 14 11 27 13 28 15 12 16 17 15 19 30 17 18 16 21 20 21 20 37 38 12 13 23 24 14 25 15 26 18 29 20 22 31 32 33 34 35 36 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 11 2 12 13 23 1 1 12 1 5 11 24 1 1 13 3 14 11 25 2 1 14 1 13 15 26 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 5.9405 3.4026 4.6844 6.6495 4.6783 7.6651 4.6783 2.866 2 2.866 4.4026 4.9889 4.9917 5.9422 6.7523 3.732 5.2619 3.732 8.4752 2.866 2 9.388 4.122 5.4266 5.4309 6.4942 3.0935 4.0781 5.8819 7.7289 8.8227 8.0299 1.4631 9.1348 9.954 9.6412 2.3291 3.403 0.8958 1.4002 3.158 3.4768 -0.3621 2.0738 -1.9716 -0.1669 -1.6668 -3.1668 1.3984 0.5884 2.2064 1.8958 2.4822 -0.6669 -1.1668 -1.6668 2.6602 -2.1668 -0.6669 2.2519 1.9513 0.1492 2.6441 1.6133 1.9376 3.288 -1.1668 1.4571 3.1736 3.0917 -0.3569 1.6859 1.9988 2.8179 -3.4768 -3.4768 8 8 8 8 8 8 8 8 6 5 5 5 8 8 5 5 7 7 8 8 9 9 11 12 13 14 16 18 16 17 17 18 16 21 20 21 2 5 3 15 18 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 426 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073B8000000000000000000000000000001624000002C000000000000005801F800001E0010080000081CE1970607F0BFCC1600A8010771740280802D1110A00150A168541083581640C8441F44080F3602D30020BA15020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-2-oxolanecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-<I>N</I>-ethyl-3,4-dihydroxyoxolane-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-bis(oxidanyl)oxolane-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R,5R)-5-adenin-9-yl-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7-,8+,12-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JADDQZYHOWSFJD-HZLHGAJGSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.12330301 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H16N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)C1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)[C@@H]1[C@@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 148 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.12330301 22 4 4 0 0 0 0 0 1 -1