70689235 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 8 8 8 8 8 7 7 7 7 7 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 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 20 20 20 21 21 21 22 22 23 24 24 24 12 14 11 31 13 32 15 36 22 45 12 16 17 17 18 19 20 35 16 23 19 23 12 13 25 26 14 27 15 28 29 30 18 33 19 21 22 34 24 37 38 39 40 41 42 43 44 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 11 2 12 13 25 1 1 12 1 6 11 26 1 1 13 3 11 14 27 1 1 14 1 13 15 28 1 1 20 8 21 22 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 7.6726 5.1346 6.4164 9.3972 2.866 6.4103 6.4103 4.5981 4.5981 3.732 6.1346 6.721 6.7238 7.6743 8.4843 5.4641 6.9939 5.4641 4.5981 3.732 2.866 3.732 3.732 2 5.8541 6.1085 6.1116 8.2262 8.8319 8.0391 4.8255 6.8321 7.6139 3.732 5.135 9.8994 3.2646 2.4675 3.9441 4.3426 3.1951 1.69 1.4631 2.31 2.866 1.9802 2.4846 4.2424 3.1582 -4.0824 0.7223 -0.8872 -2.0824 0.9175 -0.5825 2.4828 1.6728 3.2908 2.9802 3.5666 0.4175 -0.0825 -0.5825 -1.0824 -2.5824 -2.0824 -3.5824 0.4175 -2.5824 3.0357 1.5769 3.3889 2.6977 4.08 3.998 3.022 4.7024 -0.0825 -1.9624 -2.3925 3.5218 -1.6075 -1.6075 -4.1651 -3.4748 0.7275 -2.0455 -2.8925 -3.1194 -4.7024 8 8 8 8 8 8 8 8 6 5 6 5 8 8 6 6 6 7 7 9 9 10 10 11 12 13 14 16 18 20 16 17 17 18 16 23 19 23 2 6 3 15 18 19 8 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 419 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073B8000000000000000000000000000001624000002C000000000000005801F800001E0010080000083CE1970607F0BFCC1600A0010661640080802D1110A00150A028541083580240C8401E44080F1002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(hydroxymethyl)propyl]amino]purin-9-yl]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-[[(2S)-1-hydroxybutan-2-yl]amino]-9-purinyl]-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-[6-[[(2<I>S</I>)-1-hydroxybutan-2-yl]amino]purin-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-[6-[[(2S)-1-hydroxybutan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(2S)-1-oxidanylbutan-2-yl]amino]purin-9-yl]oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R,5R)-2-methylol-5-[6-[[(1S)-1-methylolpropyl]amino]purin-9-yl]tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H21N5O5/c1-2-7(3-20)18-12-9-13(16-5-15-12)19(6-17-9)14-11(23)10(22)8(4-21)24-14/h5-8,10-11,14,20-23H,2-4H2,1H3,(H,15,16,18)/t7-,8+,10+,11+,14+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DAFHZCRMJCENER-TWBCTODHSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.15426879 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H21N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CO)NC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@@H](CO)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 146 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.15426879 24 5 5 0 0 0 0 0 1 -1