24867855 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 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 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 13 -1 14 -1 16 -1 18 -1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 30 31 31 32 32 32 33 33 34 34 35 36 36 37 37 38 39 40 40 41 41 42 43 43 44 44 44 45 48 6 13 14 15 10 12 16 17 11 12 18 19 30 31 34 35 28 29 61 32 63 33 64 36 37 47 30 38 39 35 40 41 39 42 38 48 46 48 46 71 72 47 73 74 29 30 49 31 50 51 36 52 33 34 53 35 54 37 55 56 57 58 59 60 42 62 43 65 45 66 46 44 47 45 67 68 69 70 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 2 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 2 1 2 1 2 1 1 1 1 1 1 1 28 6 30 29 49 2 1 29 7 28 31 50 1 1 30 4 21 28 51 1 1 31 4 29 36 52 1 1 32 8 33 34 53 3 1 33 9 32 35 54 3 1 34 5 32 37 55 3 1 35 5 22 33 56 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 2.904 8.4752 10.198 5.9405 13.04 3.4026 4.6844 13.8069 15.4211 7.6651 11.1109 9.2852 2.4056 2.0372 3.7709 9.0615 7.8888 10.6063 9.7897 13.0283 4.6783 14.5328 4.6783 2.866 2 2.866 14.5268 4.4026 4.9917 4.9889 5.9422 13.7006 14.4426 12.8337 14.0343 6.7523 11.9209 3.732 5.2619 14.0313 15.5328 3.732 14.5298 15.5298 16.0313 2.866 14.0283 2 4.122 5.4309 5.4266 6.4942 13.1812 14.6041 12.3512 14.6535 7.0999 6.307 12.2685 11.4757 5.1 5.8819 14.3737 15.6137 13.4113 15.8437 15.4211 16.112 16.6513 1.4631 2.3291 3.403 14.2159 15.1468 1.8294 2.2226 2.4007 0.4582 1.1919 0.9626 2.7204 3.6633 2.2047 1.6362 1.9924 2.809 2.6963 1.3309 2.3279 1.4126 3.0326 3.3135 1.4878 -2.3767 -0.7997 0.2188 -2.4092 -0.6045 -2.1045 -3.6045 -3.2453 0.9608 1.7688 0.1508 1.4582 2.6689 1.9985 2.1704 1.0857 2.0445 2.5787 -1.1045 -1.6045 -0.6464 0.2171 -2.1045 -1.5133 -1.515 -0.6498 -2.6045 -2.3784 -1.1045 1.5137 2.2065 -0.2884 1.1757 3.0075 2.5971 1.7811 1.1171 2.558 2.476 3.0922 3.0102 3.1804 -1.6045 3.9145 2.794 -0.6453 0.7535 -2.1254 -1.7281 -0.6509 -0.7945 -3.9145 -3.9145 -3.7817 -3.2464 8 8 8 8 8 8 8 8 6 6 5 5 3 3 3 3 8 8 21 21 23 23 24 24 25 25 28 29 30 31 32 33 34 35 38 42 38 39 39 42 38 48 46 48 6 7 21 36 8 9 37 22 42 46 -4 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1380 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBE030000000000000000000000000001624480002C400000000000005801F800001E00100820000C1CE1970605F0BF4C1710A8432777748080802D3112A009502128545883581240C9401E44080F8002D300E0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl] phosphate 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>R</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-5-[[[[5-(3-carbamoyl-4<I>H</I>-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-[[[[5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-3-yl] phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-2-adenin-9-yl-5-[[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-4/t10?,11-,13?,14-,15?,16-,20?,21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ACFIXJIJDZMPPO-DDQMCXPISA-J Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -7.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 741.05980338 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H26N7O17P3-4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 741.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 376 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 741.05980338 48 8 4 4 0 0 0 0 1 -1