25791703 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 15 8 8 8 8 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 7 -1 8 -1 1 1 1 1 2 2 3 3 4 5 6 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 19 21 21 21 4 7 8 9 13 14 12 29 16 18 20 14 17 18 18 20 31 13 15 22 16 23 15 24 25 26 27 28 19 30 20 21 32 33 34 1 1 1 2 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 12 3 13 15 22 1 1 13 2 12 16 23 1 1 14 2 15 10 24 2 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 6.4021 4.5411 2.6443 5.8144 5.4641 3.732 6.9899 7.2112 5.5931 3.732 4.5981 3.232 4.232 3.732 2.923 4.8198 2.866 4.5981 2.866 3.732 2 3.5135 4.8444 4.2845 2.613 2.3566 4.2626 4.9907 2.0277 2.3291 5.135 2.31 1.4631 1.69 -3.1217 -0.6571 -2.4172 -2.3126 0.9307 3.9307 -3.9307 -2.5339 -3.7094 0.9307 2.4307 -1.6082 -1.6082 -0.0693 -0.6571 -2.4172 1.4307 1.4307 2.4307 2.9307 2.9307 -2.1606 -1.5112 0.2122 -0.1202 -0.9093 -2.689 -3.0132 -2.3524 1.1207 2.7407 3.4676 3.2407 2.3938 8 8 8 8 6 6 5 8 8 10 10 11 11 12 13 14 17 19 17 18 18 20 3 16 10 19 20 -2 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 518 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733C02000000000000000000000000000120000000200000000000000000000000001E00100820000C14E18006030003C007108842015650808000000000000000010800408110020081000E40000F07220300C0B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,3<I>R</I>,5<I>S</I>)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,5S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,5S)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-2/t6-,7-,8+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GYOZYWVXFNDGLU-PRJMDXOYSA-L Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.04095237 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H13N2O8P-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-])[O-])O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@H](O2)COP(=O)([O-])[O-])O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 151 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.04095237 21 3 3 0 0 0 0 0 1 -1