59226642 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 15 15 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 9 -1 13 -1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 11 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 24 24 25 25 27 27 27 28 28 6 8 9 10 8 12 13 14 20 21 18 35 19 36 22 23 26 27 21 23 24 23 26 38 28 44 45 19 20 29 21 30 22 31 32 33 34 25 37 26 39 28 40 41 42 43 1 1 1 2 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 2 1 1 1 1 1 1 1 1 18 4 19 20 29 3 1 19 5 18 21 30 3 1 20 3 18 22 31 3 1 21 3 15 19 32 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 6.8909 8.4732 5.0298 3.133 2.4608 6.3031 5.9529 7.4787 7.6999 6.0819 4.2208 9.4677 8.5778 8.3687 4.2208 5.0868 11.6378 3.7208 3.4118 4.7208 4.2208 5.3086 5.0868 3.3548 3.3548 4.2208 10.0555 11.0501 3.1085 3.3148 5.3332 3.6684 4.7514 5.4795 3.3852 2 2.8179 5.6238 2.8179 9.4983 10.2264 11.6073 10.8792 12.2544 11.3857 -2.1862 -2.8907 0.2783 -1.4817 0.5873 -1.3772 1.8661 -2.9953 -1.5985 -2.774 4.8661 -2.7862 -3.8852 -1.8962 1.8661 3.3661 -4.2997 -0.6727 0.2783 -0.6727 0.8661 -1.4817 2.3661 2.3661 3.3661 3.8661 -3.5952 -3.4907 -0.5757 0.8907 -0.5757 1.1476 -1.7535 -2.0777 -2.0482 0.1725 2.0561 3.6761 3.6761 -3.867 -4.1912 -3.2189 -2.8947 -4.2349 -4.8661 8 8 8 8 3 3 3 3 8 8 15 15 16 16 18 19 20 21 24 25 23 24 23 26 4 5 22 15 25 26 -2 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 715 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0733C03000000000000000000000000000120000000200000000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800800800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-aminoethoxy(oxido)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-aminoethoxy(oxido)phosphoryl] [5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-aminoethoxy(oxido)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-aminoethoxy(oxido)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-azanylethoxy(oxidanidyl)phosphoryl] [5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-aminoethoxy(oxido)phosphoryl] [5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H19N3O12P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)14-3-1-7(15)13-11(14)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H,13,15,18)/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KREHNVLVKUNGJT-UHFFFAOYSA-L Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.02874698 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H17N3O12P2-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.21 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-])OCCN)O)O SMILES Isomeric 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-])OCCN)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 233 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.02874698 28 4 0 4 0 0 0 0 1 -1