69964054 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 7 7 7 7 7 6 6 6 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 14 15 15 16 17 19 19 20 20 21 22 23 23 24 24 25 26 26 27 10 13 11 38 12 39 15 43 10 16 21 19 22 40 18 21 16 25 17 25 11 28 12 29 13 30 15 31 17 19 20 32 33 34 18 18 35 36 22 23 37 24 26 41 27 42 44 27 45 46 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 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 10 1 5 11 28 1 1 11 2 10 12 29 1 1 12 3 11 13 30 1 1 13 1 12 15 31 1 1 14 17 19 20 32 3 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 7.5256 4.9876 6.2694 9.2502 6.2633 4.9511 6.2633 4.4511 3.5851 6.574 5.9876 6.5768 7.5273 4.4511 8.3373 5.3171 4.4511 5.3171 5.2558 3.6464 6.8469 3.957 2.6678 3.2892 3.5851 2 2.3107 5.9615 5.7071 5.9646 8.0792 5.0034 7.8921 8.6849 5.565 5.8227 7.4669 4.6785 6.6851 5.3172 2.4752 3.4818 9.7524 3.0481 1.3933 1.8966 -1.8094 -2.3138 -4.0716 -2.9874 -0.5515 3.7831 1.058 -0.7468 0.7532 -1.502 -2.312 -3.12 -2.8094 2.2532 -3.3958 -0.2468 1.2532 0.7532 2.8368 2.8368 0.2532 3.7874 2.6306 4.5317 -0.2468 3.3749 4.3254 -1.4061 -2.865 -3.2181 -2.527 1.9715 -3.8272 -3.9092 2.2995 3.0879 0.2532 -2.8512 -4.5317 4.2834 2.0413 5.121 -3.351 -0.5568 3.2471 4.7869 8 8 8 8 8 8 8 8 6 5 5 6 3 8 8 8 8 8 8 8 8 5 5 7 7 8 8 9 9 10 11 12 13 14 16 17 20 20 22 23 24 26 16 21 18 21 16 25 17 25 5 2 3 15 17 18 18 22 23 24 26 27 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 542 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 00000371E07BB800000000000000000000000000000162C480003C400000000000005801FC00001E00100800000D1CE19F0635F0BFCC1600A0032663640082802D3112A009D8A03874988B7822C0D9D19E64086F9002DBC827F0B0C20E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-indolin-3-ylpurin-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-(2,3-dihydro-1H-indol-3-yl)-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-(2,3-dihydro-1<I>H</I>-indol-3-yl)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-(2,3-dihydro-1H-indol-3-yl)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,3R,4S,5R)-2-[6-(2,3-dihydro-1H-indol-3-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-indolin-3-ylpurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19N5O4/c24-6-12-15(25)16(26)18(27-12)23-8-22-14-13(20-7-21-17(14)23)10-5-19-11-4-2-1-3-9(10)11/h1-4,7-8,10,12,15-16,18-19,24-26H,5-6H2/t10?,12-,15-,16-,18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NYQXAGZUEFEOEX-FRUDBWOHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.14370410 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H19N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C2=CC=CC=C2N1)C3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C2=CC=CC=C2N1)C3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.14370410 27 5 4 1 0 0 0 0 1 -1