9875011 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 15 15 15 8 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 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 14 15 16 17 20 21 22 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 32 32 33 33 34 35 36 36 37 37 39 39 41 41 42 42 43 43 10 12 16 18 11 13 17 19 12 13 22 23 32 34 33 35 28 58 29 59 30 60 31 61 36 37 38 40 68 69 44 45 70 34 38 39 35 40 41 38 44 64 40 45 66 30 32 46 31 33 47 34 48 35 49 36 50 37 51 52 53 54 55 56 57 42 62 43 63 44 65 45 67 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 2 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 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 28 6 30 32 46 1 1 29 7 31 33 47 1 1 30 8 34 28 48 2 1 31 9 35 29 49 2 1 32 4 28 36 50 1 1 33 5 29 37 51 1 1 34 4 24 30 52 1 1 35 5 25 31 53 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 6.8909 10.0555 8.4732 5.0298 13.2256 3.133 10.9655 2.4608 12.7256 6.3031 10.6433 7.4787 9.4677 5.9529 13.9505 7.6999 10.8645 6.0819 9.2465 4.2208 17.3389 8.5778 8.3687 4.2208 14.4857 5.0868 15.6447 3.7208 11.9166 3.4118 12.7256 4.7208 12.2256 4.2208 13.5346 5.3086 11.6378 5.0868 3.3548 14.6936 15.2288 3.3548 16.1799 4.2208 16.3878 3.1085 11.4782 3.3148 13.278 5.3332 12.5071 3.6684 13.973 4.7514 5.4795 12.1951 11.4669 3.3852 10.8366 2 12.1887 2.8179 15.0999 5.6238 2.8179 15.7736 16.6406 7.6351 10.7997 8.0762 -0.4881 -1.8971 -1.1926 1.9765 -3.4106 0.2164 -4.6706 2.2855 -5.9494 0.3209 -2.7061 -1.2971 -1.088 3.5643 -6.3179 0.0997 -1.3093 -1.0759 -2.4848 6.5643 -5.5977 -2.1871 -0.1981 3.5643 -4.6706 5.0643 -5.9578 1.0254 -4.3616 1.9765 -4.9494 1.0254 -3.4106 2.5643 -4.3616 0.2164 -2.6016 4.0643 4.0643 -5.6488 -4.0015 5.0643 -4.3105 5.5643 -5.2887 1.1224 -3.9232 2.5888 -5.2309 1.1224 -2.8582 2.8457 -3.9232 -0.0554 -0.3796 -2.3298 -2.0056 -0.35 -5.2771 1.8706 -6.2594 3.7543 -3.3951 5.3743 5.3743 -6.5643 -3.8957 0.7163 -0.6927 -2.5515 8 8 8 8 8 8 8 8 5 6 5 6 6 5 6 5 8 8 8 8 24 24 25 25 26 26 27 27 28 29 30 31 32 33 34 35 39 41 42 43 38 39 40 41 38 44 40 45 6 7 8 9 36 37 24 25 42 43 44 45 0 Compound Canonicalized 5 2010.01.29 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 20 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 bis[[(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 bis[[(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 bis[[(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 bis[[(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 bis[[(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 bis[[(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/C18H25N4O20P3/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(39-15)5-37-43(31,32)41-45(35,36)42-44(33,34)38-6-8-12(26)14(28)16(40-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JPNWHMPVXHYIKN-NCOIDOBVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 710.02750019 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H25N4O20P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 710.3 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)(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)COP(=O)(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 2021.05.07 347 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 710.02750019 45 8 8 0 0 0 0 0 1 -1