390224 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 14 14 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 22 22 22 23 23 23 24 25 25 25 26 26 26 27 27 27 28 30 31 33 33 33 34 34 34 35 35 35 6 18 22 23 32 33 34 35 14 15 12 16 13 16 17 15 21 24 24 28 21 30 29 30 29 64 65 13 14 36 15 37 17 38 39 19 20 40 41 25 26 27 42 43 44 45 46 47 28 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 29 31 32 66 67 68 69 70 71 72 73 74 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 12 4 13 14 36 3 1 13 5 12 15 37 3 1 14 3 12 17 38 3 1 15 3 7 13 39 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 6.8633 2.866 7.8666 10.3531 10.3503 7.1707 8.1424 8.1424 6.3301 5.4641 6.3301 9.4064 9.4046 8.4558 8.453 10.9353 8.1485 6.5559 11.7453 11.7433 7.1962 5.9117 7.8149 8.726 6.2486 5.6044 7.5075 7.1962 6.3301 5.4641 4.5981 3.732 2 2.366 3.366 9.4082 9.4044 7.8436 7.8405 8.7626 8.1712 12.1089 12.2476 11.3818 11.378 12.2443 12.1086 5.7212 5.3217 6.1023 8.0055 8.4049 7.6243 9.346 6.8386 6.058 5.6586 5.4138 5.0144 5.7949 7.6981 8.0975 7.317 5.7932 6.8671 2.31 1.4631 1.69 1.8291 2.056 2.903 3.903 3.676 2.8291 2.9464 -0.5396 0.0257 0.8261 -0.7834 1.9948 -1.7349 -3.3444 -1.5396 -3.0396 -4.5396 0.523 -0.477 0.8337 -0.7844 0.0204 1.7852 3.898 0.6067 -0.5688 -2.0396 2.6391 3.2538 -2.5396 4.8496 3.5907 4.2054 -3.0396 -3.5396 -2.0396 -1.5396 -1.0396 -0.0396 -1.4056 0.3264 1.143 -1.097 0.9317 -0.8803 1.8705 2.4048 0.1045 0.9703 1.109 -1.0698 -0.9341 -0.0679 3.2291 2.4485 2.0491 2.6638 3.4444 3.8438 -2.5396 5.0402 5.4396 4.659 4.1806 3.4001 3.0007 3.6154 4.396 4.7954 -4.8496 -4.8496 0.4973 0.2704 -0.5766 -1.0956 -1.9426 -1.7156 0.0164 0.8633 0.6364 8 8 8 8 8 8 8 8 3 3 3 3 8 8 7 7 8 8 9 9 10 10 12 13 14 15 21 28 21 24 24 28 21 30 29 30 4 5 17 7 28 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 861 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB80C0000000000000000000000000001624480002C000000000012005801F800001E10100040000C1CE1B70647F8BF4C1401E0110661640080802D1110A001502028541093480240C8403F04080F0002D60020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-trimethylsilylethynyl)purin-6-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-trimethylsilylethynyl)-6-purinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[6-[[<I>tert</I>-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3<I>a</I>,4,6,6<I>a</I>-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-trimethylsilylethynyl)purin-6-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-trimethylsilylethynyl)purin-6-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-trimethylsilylethynyl)purin-6-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-trimethylsilylethynyl)purin-6-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H39N5O4Si2/c1-23(2,3)35(9,10)30-13-15-18-19(33-24(4,5)32-18)22(31-15)29-14-26-17-20(25)27-16(28-21(17)29)11-12-34(6,7)8/h14-15,18-19,22H,13H2,1-10H3,(H2,25,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VKTBGZYQCIYCGE-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 517.25405781 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H39N5O4Si2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 517.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(OC2C(OC(C2O1)N3C=NC4=C(N=C(N=C43)C#C[Si](C)(C)C)N)CO[Si](C)(C)C(C)(C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(OC2C(OC(C2O1)N3C=NC4=C(N=C(N=C43)C#C[Si](C)(C)C)N)CO[Si](C)(C)C(C)(C)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 2021.05.07 517.25405781 35 4 0 4 0 0 0 0 1 -1