56946203 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 15 15 15 8 8 8 8 8 8 8 8 8 8 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 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 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 14 16 18 19 20 21 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 31 31 31 32 32 33 33 34 35 35 36 36 38 38 40 40 41 41 42 42 10 13 16 17 11 15 19 13 15 21 22 29 30 33 34 27 57 28 58 31 59 32 60 35 36 37 39 67 43 68 44 69 30 37 38 34 39 40 37 43 63 39 44 65 28 29 45 30 46 35 47 48 32 33 49 34 50 36 51 52 53 54 55 56 41 61 42 62 43 64 44 66 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 11 15 19 -1 1 1 27 6 28 29 45 1 1 28 7 30 27 46 2 1 29 4 27 35 47 1 1 30 4 23 28 48 1 1 31 8 32 33 49 1 1 32 9 34 31 50 2 1 33 5 31 36 51 1 1 34 5 24 32 52 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 6.8909 10.0555 8.4732 5.0298 13.3015 3.133 2.4608 12.7256 14.8537 6.3031 11.0501 5.9529 7.4787 14.215 9.4677 7.6999 6.0819 4.2208 9.6488 17.6791 8.5778 8.3687 4.2208 15.0811 5.0868 15.9471 3.7208 3.4118 4.7208 4.2208 13.1324 14.1105 12.6324 14.215 5.3086 11.6378 5.0868 3.3548 15.0811 15.9471 3.3548 16.8131 4.2208 16.8131 3.1085 2.9734 5.3332 3.6684 13.5225 14.6893 12.4102 14.735 4.7514 5.4795 11.0806 11.8087 3.3852 2 13.09 14.7247 2.8179 15.9471 5.6238 2.8179 15.9471 17.35 7.6351 10.0132 8.0762 -1.0435 -2.4525 -1.748 1.4211 -3.7956 -0.339 1.7301 -1.2729 -1.7252 -0.2345 -2.348 3.0088 -1.8525 -5.3888 -1.6435 -0.4557 -1.6313 6.0088 -3.366 -5.3888 -2.7425 -0.7535 3.0088 -3.8888 4.5088 -5.3888 0.47 1.4211 0.47 2.0088 -2.1864 -2.3943 -3.0524 -3.3888 -0.339 -3.157 3.5088 3.5088 -4.8888 -3.3888 4.5088 -3.8888 5.0088 -4.8888 0.567 0.9827 0.567 2.2903 -1.7046 -2.6165 -3.6313 -3.0512 -0.6108 -0.935 -3.4288 -3.753 -0.9054 1.3152 -0.7713 -1.1187 3.1989 -2.7688 4.8188 4.8188 -6.0088 -3.5788 0.1609 -3.8676 -3.1069 6 8 8 8 8 8 8 8 8 5 5 6 6 5 5 6 6 8 8 8 8 2 23 23 24 24 25 25 26 26 27 28 29 30 31 32 33 34 38 40 41 42 19 37 38 39 40 37 43 39 44 6 7 35 23 8 9 36 24 41 42 43 44 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1320 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 00000371E07BBE03000000000000000000000000000122400000204000000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 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]methoxy-hydroxy-phosphanyl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate 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]methoxy-hydroxyphosphino] [[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] 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-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] [[(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] hydrogen phosphate 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]methoxy-hydroxyphosphanyl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate 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]methoxy-oxidanyl-phosphanyl] [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate 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]methoxy-hydroxy-phosphino] [[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H25N4O19P3/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(38-15)5-36-42(31)40-44(34,35)41-43(32,33)37-6-8-12(26)14(28)16(39-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28,31H,5-6H2,(H,32,33)(H,34,35)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-,42+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AZFXTEIZCDGROE-SBKOKGGKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -7.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 694.03258557 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H25N4O19P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 694.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 330 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 694.03258557 44 9 9 0 0 0 0 0 1 -1