70680218 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 8 8 8 8 8 8 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 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 18 18 19 19 19 10 11 9 27 13 18 15 17 18 35 11 14 15 15 17 29 10 12 20 13 21 12 22 23 24 25 26 16 28 17 19 33 34 30 31 32 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 2 1 1 1 1 1 1 1 1 9 2 12 10 20 2 1 10 1 9 13 21 1 1 11 1 7 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 31 32 33 34 35 4.5411 2.6443 5.8144 5.4641 3.732 7.3967 3.732 4.5981 3.232 4.232 3.732 2.923 4.8198 2.866 4.5981 2.866 3.732 6.4021 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 5.8449 6.573 7.7611 -0.8631 -2.6232 -2.5186 0.7247 3.7247 -3.2231 0.7247 2.2247 -1.8141 -1.8141 -0.2753 -0.8631 -2.6232 1.2247 1.2247 2.2247 2.7247 -3.3276 2.7247 -2.3666 -1.7172 0.0062 -0.3261 -1.1153 -2.8949 -3.2191 -2.5584 0.9147 2.5347 3.2616 3.0347 2.1878 -3.5994 -3.9236 -3.7247 8 8 8 8 5 6 6 8 8 7 7 8 8 9 10 11 14 16 14 15 15 17 2 13 7 16 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 410 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0733800000000000000000000000000000120000000200000000000000000000000001E00100800000C14E18007030803C006008802015650008000000000000000010800409110020081000E40000F07220700C0B0300A0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethoxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethoxymethyl)-2-oxolanyl]-5-methylpyrimidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2<I>R</I>,4<I>S</I>,5<I>R</I>)-4-hydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,4S,5R)-5-(hydroxymethyloxymethyl)-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,4S,5R)-4-hydroxy-5-(methyloloxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H16N2O6/c1-6-3-13(11(17)12-10(6)16)9-2-7(15)8(19-9)4-18-5-14/h3,7-9,14-15H,2,4-5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IHNHJOJFXVPJCI-DJLDLDEBSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.10083623 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H16N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COCO)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)COCO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.10083623 19 3 3 0 0 0 0 0 1 -1