6481236 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 9 8 8 8 8 7 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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 15 15 17 17 9 11 12 10 27 14 29 16 11 15 16 16 18 18 31 32 10 11 13 12 19 20 14 21 22 23 24 25 26 17 28 18 30 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 9 1 11 10 13 2 1 10 3 9 12 19 1 1 11 2 6 9 20 1 1 12 2 10 14 21 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 6.2068 3.6377 5.5345 2.3644 6.1788 4.4467 5.3128 4.4467 5.2558 4.9467 4.4467 3.9467 5.8435 3.359 3.5807 5.3128 3.5807 4.4467 4.6653 3.8943 3.3344 6.3451 6.208 5.342 3.188 3.9162 5.2823 3.0438 2 3.0438 3.9098 4.9837 -1.5947 -1.2857 -3.0457 -2.9412 0.3021 0.3021 1.8021 3.3021 -1.2857 -2.2367 -0.6979 -2.2367 -0.4766 -3.0457 0.8021 0.8021 1.8021 2.3021 -2.7891 -0.4164 -2.1397 -0.8411 0.025 -0.1122 -3.6417 -3.3175 -3.6121 0.4921 -3.4428 2.1121 3.6121 3.6121 8 8 8 8 6 6 5 5 8 8 6 6 7 7 9 10 11 12 15 17 15 16 16 18 1 3 6 14 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 427 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 3 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 00000371C0733900000000000000000000000000000120000000200000000000000000000000001F00100800000C14E18006030003400600A800226674008000010002000800001800108110020080000E4000071602030000B030020C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]pyrimidin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-oxolanyl]-2-pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-1-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-azanyl-1-[(2R,3R,4R,5R)-3-fluoranyl-5-(hydroxymethyl)-3-methyl-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-methylol-tetrahydrofuran-2-yl]pyrimidin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H14FN3O4/c1-10(11)7(16)5(4-15)18-8(10)14-3-2-6(12)13-9(14)17/h2-3,5,7-8,15-16H,4H2,1H3,(H2,12,13,17)/t5-,7-,8-,10-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NYPIRLYMDJMKGW-VPCXQMTMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 259.09683410 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H14FN3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 259.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(C(OC1N2C=CC(=NC2=O)N)CO)O)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 108 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 259.09683410 18 4 4 0 0 0 0 0 1 3