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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 6.408 8.8945 8.8917 2.4157 6.6838 5.7121 6.6838 4.8715 4.0055 4.8715 7.9477 7.946 6.9972 6.9944 9.4767 6.6898 10.2867 10.2847 5.4047 5.0416 5.7375 7.2674 5.7375 4.0639 4.4269 6.0751 4.8715 3.3934 4.0055 4.0055 7.9503 7.9456 6.385 6.3819 7.304 6.7126 10.6503 10.789 9.9232 9.9194 10.7857 10.65 6.0109 4.8084 5.5669 7.8874 4.2971 3.5386 4.5569 3.8207 4.297 6.5351 6.4908 5.6151 3.1602 3.9187 3.4686 5.4084 2 3.6955 3.4686 4.3155 0.7013 1.5017 -0.1078 1.6057 -1.0593 2.6705 -2.6688 -0.864 -2.364 -3.864 1.1986 0.1986 1.5093 -0.1088 0.6959 2.4609 1.2823 0.1068 3.622 1.9285 -1.364 -1.864 -2.364 2.1381 3.8316 4.364 -2.864 1.3961 -1.364 -4.364 2.0486 -0.6514 1.6073 -0.2047 2.5461 3.0804 0.7801 1.6459 1.7846 -0.3942 -0.2585 0.6077 3.4921 1.354 1.599 -1.864 2.7125 2.4675 4.4379 3.9616 3.2254 3.9484 4.8241 4.7797 0.8216 1.0666 -1.054 -4.174 1.1457 -3.8271 -4.674 -4.901 8 8 8 8 8 8 8 8 6 6 6 6 8 8 5 5 7 7 8 8 9 9 11 12 13 14 21 23 21 22 22 23 21 29 27 29 31 32 16 5 23 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 582 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 2 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 00000371F07BB8000000000000000000000000000001624480002C000000000012005801F800001E0010080000083CE1970607F8BFCC1600A0010661640080802D1110A00150A028541093580240C8403F44080F0002D60020B010020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(methylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-isopropyl-amino]propan-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(methylamino)-9-purinyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]-1-propanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[(3<I>a</I><I>R</I>,4<I>R</I>,6<I>R</I>,6<I>a</I><I>R</I>)-2,2-dimethyl-4-[6-(methylamino)purin-9-yl]-3<I>a</I>,4,6,6<I>a</I>-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(methylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(methylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-yl-amino]propan-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(methylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-isopropyl-amino]propan-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H32N6O4/c1-12(2)25(7-6-8-27)9-13-15-16(30-20(3,4)29-15)19(28-13)26-11-24-14-17(21-5)22-10-23-18(14)26/h10-13,15-16,19,27H,6-9H2,1-5H3,(H,21,22,23)/t13-,15-,16-,19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UKHKTPDFIMNVFD-NVQRDWNXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.24850352 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H32N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N(CCCO)CC1C2C(C(O1)N3C=NC4=C(N=CN=C43)NC)OC(O2)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N(CCCO)C[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=NC4=C(N=CN=C43)NC)OC(O2)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.24850352 30 4 4 0 0 0 0 0 1 -1