70443889 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 8 8 8 8 8 7 7 7 7 7 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 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 20 20 21 23 11 14 12 33 13 35 17 38 20 39 11 18 19 19 21 18 23 22 23 22 41 42 12 15 13 24 14 25 17 26 16 27 28 20 29 30 31 32 21 34 36 37 22 40 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 1 1 1 1 1 1 1 1 2 1 11 1 6 12 15 1 1 12 2 11 13 24 1 1 13 3 12 14 25 1 1 14 1 13 17 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 39 40 41 42 4.0384 6.5781 5.3024 3.3384 8.4334 4.6783 4.6783 2.866 2 2.866 4.9889 5.5781 4.9917 4.0401 5.7969 6.7112 3.2321 3.732 5.2619 7.5192 3.732 2.866 2 5.8606 5.6043 3.4872 5.3502 6.1427 7.1579 6.3654 2.6365 2.9594 6.889 5.8819 5.9091 7.0724 7.865 2.8374 8.9344 1.4631 2.3291 3.403 0.7135 1.2092 2.9714 3.2971 0.0348 -0.5476 -2.1571 -0.3524 -1.8524 -3.3524 0.4029 1.2109 2.0209 1.7136 -0.1863 0.2189 2.3027 -0.8524 -1.3524 -0.3703 -1.8524 -2.3524 -0.8524 1.7628 2.1168 1.433 -0.6162 -0.7009 0.6488 0.7335 2.4747 1.746 1.7456 -1.3524 3.0993 -0.8002 -0.8849 3.6624 -0.3305 -0.5424 -3.6624 -3.6624 8 8 8 8 8 8 8 8 5 5 5 6 8 8 6 6 7 7 8 8 9 9 11 12 13 14 18 21 18 19 19 21 18 23 22 23 15 2 3 17 21 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 418 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073B8000000000000000000000000000001624000002C000000000000005801F800001E0010080000081CA1970605F0BF4C1600A0010661640080802D1110A001502028541083580240C8401E44080F0002D30021F0F0A70000000000000000000000000000000000000000000000 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-(3-hydroxypropyl)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-(3-hydroxypropyl)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-(3-hydroxypropyl)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-(3-hydroxypropyl)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-(3-oxidanylpropyl)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-(3-hydroxypropyl)-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H19N5O5/c14-11-8-12(16-5-15-11)18(6-17-8)13(2-1-3-19)10(22)9(21)7(4-20)23-13/h5-7,9-10,19-22H,1-4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KUWFXUUTRPRALV-QYVSTXNMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.13861872 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H19N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3(C(C(C(O3)CO)O)O)CCCO)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)CCCO)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 160 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.13861872 23 4 4 0 0 0 0 0 1 -1