33039 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 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 17 17 17 10 8 11 12 27 14 16 8 13 14 14 16 26 9 18 10 19 20 11 21 12 22 23 24 15 25 16 17 28 29 30 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 8 2 6 9 18 1 1 10 1 9 11 21 1 1 11 2 10 12 22 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 2.6443 4.5411 5.8144 5.4641 3.732 3.732 4.5981 3.732 2.923 3.232 4.232 4.8198 2.866 4.5981 2.866 3.732 2 4.2845 2.613 2.3566 3.5135 4.8444 4.2626 4.9907 2.3291 5.135 6.1788 2.31 1.4631 1.69 -2.9754 -1.2153 -2.8709 0.3725 3.3725 0.3725 1.8725 -0.6275 -1.2153 -2.1664 -2.1664 -2.9754 0.8725 0.8725 1.8725 2.3725 2.3725 -0.3461 -0.6784 -1.4675 -2.7188 -2.0694 -3.2472 -3.5714 0.5625 2.1825 -3.3725 2.9094 2.6825 1.8355 8 8 8 8 6 5 6 8 8 6 6 7 7 8 10 11 13 15 13 14 14 16 6 1 12 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 385 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733900000000000000000000000000000120000000200000000000000000000000001F00100800000C14E18006030003C006008802015650008000000000000000010800408110020081000E40000C07220300C0B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-oxolanyl]-5-methylpyrimidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2<I>R</I>,4<I>S</I>,5<I>R</I>)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,4S,5R)-4-fluoranyl-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,4S,5R)-4-fluoro-5-methylol-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UXCAQJAQSWSNPQ-XLPZGREQSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.08593506 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H13FN2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.08593506 17 3 3 0 0 0 0 0 1 -1