68903601 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 15 8 8 8 8 8 8 8 8 8 7 7 7 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 12 1 1 1 1 1 2 2 3 3 4 4 5 6 7 8 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 19 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 5 6 8 9 16 17 14 34 15 35 18 22 20 52 27 17 20 21 19 23 24 25 20 27 50 15 16 28 17 29 18 30 31 32 33 22 36 37 26 38 39 40 41 42 43 44 45 46 47 48 49 27 51 1 1 1 2 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 3 15 16 28 1 1 15 4 17 14 29 2 1 16 2 14 18 30 1 1 17 2 11 15 31 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 6.8909 5.0298 3.133 2.4608 6.3031 7.4787 5.9529 7.6999 6.0819 4.2208 4.2208 10.0555 5.0868 3.7208 3.4118 4.7208 4.2208 5.3086 9.061 5.0868 3.3548 8.4732 11.0501 10.1601 9.951 3.3548 4.2208 3.1085 2.9734 5.3332 3.6684 4.7514 5.4795 3.3852 2 8.5038 9.2319 2.8179 9.0305 8.3023 11.1149 11.6667 10.9852 9.5434 10.2249 10.7767 10.5676 9.8862 9.3344 5.6238 2.8179 7.6351 -2.3244 0.1401 -1.6199 0.4492 -1.5154 -3.1334 1.7279 -1.7366 -2.9122 4.7279 1.7279 -3.7334 3.2279 -0.8109 0.1401 -0.8109 0.7279 -1.6199 -3.8379 2.2279 2.2279 -3.0289 -3.6289 -4.7279 -2.7389 3.2279 3.7279 -0.7139 -0.2983 -0.7139 1.0094 -1.8917 -2.2159 -2.1863 0.0343 -4.1097 -4.4339 1.9179 -2.7571 -2.4329 -4.2455 -3.5641 -3.0123 -4.7927 -5.3445 -4.6631 -2.6741 -2.1223 -2.8037 3.5379 3.5379 -1.12 8 8 8 8 5 5 6 6 8 8 11 11 13 13 14 15 16 17 21 26 20 21 20 27 3 4 18 11 26 27 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 650 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 4 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 00000371E0733C02000000000000000000000000000120000000200000000000000000000000001E00100820000814E18006030003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(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]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H24N3O9P/c1-17(2,3)6-7-24-27(22,23)25-8-9-11(19)12(20)13(26-9)16-5-4-10(18)15-14(16)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H-,15,18,21,22,23)/p+1/t9-,11-,12-,13-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PLTJYRODFHPPPN-OJAKKHQRSA-O Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.13284138 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H25N3O9P+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[N+](C)(C)CCOP(=O)(O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[N+](C)(C)CCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 155 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.13284138 27 4 4 0 0 0 0 0 1 -1