69101442 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 75 76 77 78 15 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 -1 9 -1 12 1 13 1 1 1 1 1 2 2 3 3 4 4 5 6 7 11 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 21 21 22 22 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 5 8 9 10 17 18 15 42 16 43 19 20 23 18 20 21 24 25 26 45 27 28 29 46 20 23 47 16 17 36 18 37 19 38 39 40 41 22 44 23 48 30 49 50 31 51 52 32 53 54 33 55 56 34 57 58 35 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 1 1 1 2 1 1 1 1 1 1 1 2 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 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 15 3 16 17 36 1 1 16 4 18 15 37 2 1 17 2 15 19 38 1 1 18 2 11 16 39 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 4.8909 3.0298 1.133 0.4608 4.3031 3.9529 2.2208 5.4787 5.6999 4.0819 2.2208 9.186 9.186 3.0868 1.7208 1.4118 2.7208 2.2208 3.3086 3.0868 1.3548 1.3548 2.2208 10.052 8.3199 8.686 10.052 8.3199 8.686 10.918 8.3199 9.186 10.918 8.3199 9.186 1.1085 0.9734 3.3332 1.6684 2.7514 3.4795 1.3852 0 0.8179 9.496 9.496 3.6238 0.8179 10.4505 9.6535 8.1079 7.7094 8.211 8.211 10.4505 9.6535 8.1079 7.7094 8.211 8.211 10.608 11.4549 11.228 7.6999 8.3199 8.9399 9.7229 9.496 8.649 10.608 11.4549 11.228 7.6999 8.3199 8.9399 9.7229 9.496 8.649 2.2673 4.7319 2.9718 5.0409 3.0763 6.3197 9.3197 1.4583 2.8551 1.6795 6.3197 2.12 8.509 7.8197 3.7808 4.7319 3.7808 5.3197 2.9718 6.8197 6.8197 7.8197 8.3197 2.62 1.62 2.986 9.009 8.009 9.375 2.12 0.62 3.852 8.509 7.009 10.241 3.8778 4.2935 3.8778 5.6011 2.7 2.3758 2.4054 4.626 6.5097 1.5831 7.972 8.1297 8.1297 3.095 3.095 2.2026 1.5123 3.3846 2.5875 9.4839 9.4839 8.5916 7.9013 9.7735 8.9765 1.5831 1.81 2.6569 0.62 0 0.62 3.542 4.389 4.162 7.972 8.199 9.0459 7.009 6.389 7.009 9.931 10.778 10.551 8 8 8 8 5 5 6 6 8 8 11 11 14 14 15 16 17 18 21 22 20 21 20 23 3 4 19 11 22 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 532 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBC02000000000000000000000000000120000000200000000000000000000000001E00100820000814E18006030003C007108840215650808000000002000800800800408310020080000E40000F17229300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate;triethylammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl phosphate;triethylammonium 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-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;triethylazanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;triethylazanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate;triethylazanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate;triethylammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H13N2O9P.2C6H15N/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;2*1-4-7(5-2)6-3/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);2*4-6H2,1-3H3/t4-,6-,7-,8-;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GMOGFHXCZGMBQU-WFIJOQBCSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 526.27676596 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H43N4O9P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 526.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[NH+](CC)CC.CC[NH+](CC)CC.C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])[O-])O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[NH+](CC)CC.CC[NH+](CC)CC.C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 180 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 526.27676596 35 4 4 0 0 0 0 0 3 -1