71268004 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 8 8 8 8 8 7 7 7 7 7 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 20 22 22 23 23 24 25 11 15 12 42 13 43 23 45 22 46 14 17 19 11 20 24 21 24 19 25 20 25 12 26 13 27 15 28 16 22 29 23 30 18 31 32 18 33 34 35 36 21 21 39 40 37 38 41 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 11 1 7 12 26 1 1 12 2 11 13 27 3 1 13 3 15 12 28 2 1 14 6 16 22 29 1 1 15 1 13 23 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 5.9405 3.4026 4.6844 7.6651 5.3692 2.866 4.6783 4.6783 2 2.866 4.9889 4.4026 4.9917 3.675 5.9422 3.366 2.057 2.366 2.866 3.732 3.732 4.6261 6.7523 5.2619 2 5.4266 4.122 5.4309 3.772 6.4942 3.9725 3.3012 1.4906 1.747 2.4308 1.7596 6.307 7.0999 4.335 5.1147 5.8819 3.0935 5.1 1.4631 8.1674 5.9589 -1.4396 -1.944 -3.7018 -2.6177 3.5709 2.623 -0.1817 1.4278 1.123 -0.377 -1.1322 -1.9422 -2.7502 3.2108 -2.4396 4.1619 3.2108 4.1619 1.623 0.123 1.123 2.9018 -3.026 0.623 0.123 -0.6931 -2.4952 -3.1879 2.5984 -2.1572 4.2908 4.7785 3.463 2.6739 4.7785 4.2908 -3.4574 -3.5394 2.3544 2.5201 0.623 -2.4815 -4.1619 -0.187 -2.9812 3.3793 8 8 8 8 8 8 8 8 6 3 6 5 6 8 8 7 7 8 8 9 9 10 10 11 12 13 14 15 19 20 20 24 21 24 19 25 20 25 7 2 3 22 23 21 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 474 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 4 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 00000371E073B800000000000000000000000000000162C480002C000000000000005801F800001E0000080000083CE1970605F0BF0C1600A0010661640080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]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,5R)-2-(hydroxymethyl)-5-[6-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-9-purinyl]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>,5<I>R</I>)-2-(hydroxymethyl)-5-[6-[(2<I>S</I>)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5R)-2-methylol-5-[6-[(2S)-2-methylolpyrrolidino]purin-9-yl]tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H21N5O5/c21-4-8-2-1-3-19(8)13-10-14(17-6-16-13)20(7-18-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,1-5H2/t8-,9+,11-,12?,15+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PFEYJMZLFBLZQX-UPCYCNJXSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.15426879 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H21N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(N(C1)C2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C[C@H](N(C1)C2=NC=NC3=C2N=CN3[C@H]4C([C@H]([C@H](O4)CO)O)O)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.15426879 25 5 4 1 0 0 0 0 1 -1