70695498 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 9 12 14 15 17 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 26 26 26 27 27 28 28 28 29 30 31 31 31 32 34 7 8 9 10 8 11 12 13 11 14 15 16 22 25 23 44 24 45 27 51 54 55 56 25 29 30 30 32 29 34 33 34 33 52 53 23 26 27 24 35 25 36 37 28 38 39 40 41 31 42 43 32 46 47 48 49 33 50 1 1 1 2 1 1 1 2 1 1 1 2 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 2 1 22 4 26 23 27 2 1 23 5 24 22 35 2 1 24 6 25 23 36 2 1 25 4 17 24 37 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 47 48 49 50 51 52 53 54 55 56 7.5421 8.8312 10.1204 5.9405 4.6844 3.4026 7.2314 7.8528 8.4926 6.5916 9.8098 8.625 9.0375 10.4311 11.0709 9.1699 4.6783 4.6783 2.866 2 2.866 5.9422 4.9917 4.4026 4.9889 6.9422 6.2529 7.4408 3.732 5.2619 8.4408 3.732 2.866 2 5.4309 4.122 5.4266 7.5252 6.8356 6.2324 5.6391 6.8578 7.5474 4.0781 3.0935 5.8819 8.4397 9.0608 8.4418 1.4631 8.6205 2.3291 3.403 8.0357 11.0378 11.1988 2.044 3.2008 4.3575 -1.0632 1.199 -0.5589 1.0935 2.9945 1.7334 2.3547 3.407 4.1793 2.2222 5.308 4.0468 4.6682 -2.3211 -3.9306 -2.1259 -3.6259 -5.1259 -0.0632 0.2474 -0.5606 -1.3706 -0.065 0.8873 -0.9319 -2.6259 -3.1259 -0.9336 -3.6259 -4.1259 -2.6259 0.6851 -0.0077 -1.8098 0.1461 0.5458 1.5069 0.9746 -1.1429 -1.5426 1.329 -0.0214 -3.1259 -1.5536 -0.9347 -0.3136 -2.3159 1.1267 -5.4359 -5.4359 4.3719 5.4359 3.4402 8 8 8 8 8 8 8 8 6 6 6 5 8 8 17 17 18 18 19 19 20 20 22 23 24 25 29 32 29 30 30 32 29 34 33 34 26 5 6 17 32 33 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 879 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073BC030000000000000000000000000001624000002C000000000000005801F800001E00100820000C5CE1970607F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30021F0F0220E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-propyl-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-propyl-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-propyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-propyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-2-propyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-2-propyl-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H22N5O13P3/c1-2-3-13(4-28-33(24,25)31-34(26,27)30-32(21,22)23)9(20)8(19)12(29-13)18-6-17-7-10(14)15-5-16-11(7)18/h5-6,8-9,12,19-20H,2-4H2,1H3,(H,24,25)(H,26,27)(H2,14,15,16)(H2,21,22,23)/t8-,9+,12-,13-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VTGAZKVFAIUFMD-OTMMVIPVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 549.04269677 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H22N5O13P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 549.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1(C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC[C@]1([C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 279 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 549.04269677 34 4 4 0 0 0 0 0 1 -1