70582108 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 8 8 8 7 7 7 7 7 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 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 18 18 18 19 9 12 10 27 13 18 9 14 15 15 16 14 19 17 19 17 33 34 10 20 11 21 12 22 23 13 24 25 26 16 28 17 29 30 31 32 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 1 2 1 1 1 1 9 1 4 10 20 1 1 10 2 9 11 21 1 1 12 1 11 13 24 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 5.9405 3.4026 6.6495 4.6783 4.6783 2.866 2 2.866 4.9889 4.4026 4.9917 5.9422 6.7523 3.732 5.2619 3.732 2.866 7.4595 2 5.4266 4.122 5.2449 4.4553 6.4942 7.0231 7.3486 3.0935 5.8819 7.8231 7.9617 7.096 1.4631 2.3291 3.403 0.6026 1.107 3.1837 -0.6553 -2.2648 -0.46 -1.96 -3.46 0.2952 1.1052 1.9132 1.6026 2.189 -0.96 -1.46 -1.96 -2.46 3.77 -0.96 -0.144 1.6582 2.4792 2.2242 1.3202 1.6312 2.3588 1.6444 -1.46 3.2678 4.1336 4.2723 -0.65 -3.77 -3.77 8 8 8 8 8 8 8 8 5 6 5 8 8 4 4 5 5 6 6 7 7 9 10 12 14 16 14 15 15 16 14 19 17 19 4 2 13 16 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 321 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371C073B0000000000000000000000000000001624000002C000000000000005801F800001E0010080000081CE1970607F0BF4C1600A0010661640080802D1110A001502028541083580240C8401E44080D0002D30020F0300A0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(methoxymethyl)tetrahydrofuran-3-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(methoxymethyl)-3-oxolanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>R</I>,5<I>S</I>)-2-(6-aminopurin-9-yl)-5-(methoxymethyl)oxolan-3-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(methoxymethyl)oxolan-3-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(methoxymethyl)oxolan-3-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5S)-2-adenin-9-yl-5-(methoxymethyl)tetrahydrofuran-3-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H15N5O3/c1-18-3-6-2-7(17)11(19-6)16-5-15-8-9(12)13-4-14-10(8)16/h4-7,11,17H,2-3H2,1H3,(H2,12,13,14)/t6-,7+,11+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JZPZEPJTNZSYLZ-MVKOHCKWSA-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 2021.05.07 265.11748936 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H15N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 265.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCC1CC(C(O1)N2C=NC3=C(N=CN=C32)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC[C@@H]1C[C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 265.11748936 19 3 3 0 0 0 0 0 1 -1