70012680 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 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 8 7 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 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 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 17 18 20 21 21 21 22 22 24 24 25 25 25 26 26 26 27 28 28 28 29 29 29 12 16 13 39 14 43 15 44 22 24 14 18 19 17 23 42 19 20 19 25 47 18 27 23 27 13 14 30 15 31 32 16 33 34 35 21 22 36 20 23 24 37 38 40 41 45 46 26 48 49 28 50 51 52 29 53 54 55 56 57 1 1 1 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 13 14 30 3 1 13 2 12 15 31 3 1 14 3 6 12 32 1 1 15 4 13 16 33 3 1 17 7 22 21 36 2 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 47 48 49 50 51 52 53 54 55 56 57 8.2921 7.4599 5.9038 9.6232 2 6.261 4.4487 6.261 7.8446 4.4487 3.5827 7.5501 7.9584 6.5716 8.9528 9.159 3.5827 5.3147 6.8446 5.3147 3.4782 2.6691 4.4487 2.5 8.3446 9.3446 3.5827 9.8446 10.8446 7.3886 7.3392 6.7642 8.7316 9.4102 9.749 4.1026 3.543 4.0982 7.7709 2.9791 2.1675 4.9856 6.0964 10.2294 1.9336 2.6916 8.1546 7.762 8.4522 9.9272 9.2369 3.0457 9.262 9.9522 10.8446 11.4646 10.8446 1.0035 3.4536 2.212 3.2225 -3.124 0.5171 -2.2876 -1.0923 -0.2876 0.7124 -0.7876 1.6739 2.5867 1.4677 2.4805 1.502 -2.7876 0.2124 -0.2876 -0.7876 -3.7821 -2.3808 -1.2876 -3.99 -1.1536 -1.1536 0.2124 -2.0196 -2.0196 1.0753 2.5553 2.057 3.0597 0.9351 1.6925 -3.1253 -4.3987 -3.7821 3.99 -1.8439 -2.0164 -2.5976 2.8013 3.0925 -4.2422 -4.5797 0.2494 -1.3657 -1.7642 -0.9416 -0.543 0.5224 -2.2317 -2.6302 -2.6396 -2.0196 -1.3996 8 8 8 8 8 8 8 8 3 3 6 3 6 8 8 6 6 8 8 10 10 11 11 12 13 14 15 17 18 20 18 19 19 20 18 27 23 27 1 2 3 4 7 20 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 533 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000001624480002C000000000000005801F800001E0010080000083CE1970607F0BFCC1600A0010661640080802D1110A00150A028541083580240C8401744080F1002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(R)-[8-(butylamino)-6-[[(3R)-tetrahydrofuran-3-yl]amino]purin-9-yl]-hydroxy-methyl]tetrahydrofuran-3,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(R)-[8-(butylamino)-6-[[(3R)-3-oxolanyl]amino]-9-purinyl]-hydroxymethyl]oxolane-3,4-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(<I>R</I>)-[8-(butylamino)-6-[[(3<I>R</I>)-oxolan-3-yl]amino]purin-9-yl]-hydroxymethyl]oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(R)-[8-(butylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-hydroxymethyl]oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(R)-[8-(butylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-oxidanyl-methyl]oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(R)-[8-(butylamino)-6-[[(3R)-tetrahydrofuran-3-yl]amino]purin-9-yl]-hydroxy-methyl]tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H28N6O5/c1-2-3-5-19-18-23-12-15(22-10-4-6-28-7-10)20-9-21-16(12)24(18)17(27)14-13(26)11(25)8-29-14/h9-11,13-14,17,25-27H,2-8H2,1H3,(H,19,23)(H,20,21,22)/t10-,11?,13?,14?,17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IXJRXIVVGQEEMT-OXLCNYKFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.21211801 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H28N6O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC1=NC2=C(N=CN=C2N1C(C3C(C(CO3)O)O)O)NC4CCOC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC1=NC2=C(N=CN=C2N1[C@@H](C3C(C(CO3)O)O)O)N[C@@H]4CCOC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 147 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.21211801 29 5 2 3 0 0 0 0 1 -1