45356795 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 8 8 8 8 8 8 7 7 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 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 15 15 16 16 11 12 9 24 10 25 13 27 14 17 11 14 15 14 17 28 10 11 18 12 19 20 13 21 22 23 16 26 17 29 1 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 2 1 1 1 9 2 10 11 18 3 1 10 3 9 12 19 3 1 11 1 7 9 20 1 1 12 1 10 13 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 5.0298 2.4608 3.133 6.3031 5.9529 4.2208 4.2208 5.0868 3.4118 3.7208 4.2208 4.7208 5.3086 5.0868 3.3548 3.3548 4.2208 2.9734 3.1085 3.6684 5.3332 4.7514 5.4795 2 3.3852 2.8179 6.6676 5.6238 2.8179 -1.1307 -0.8216 -2.8907 -2.7862 0.4571 3.4571 0.4571 1.9571 -1.1307 -2.0817 -0.5429 -2.0817 -2.8907 0.9571 0.9571 1.9571 2.4571 -1.5691 -1.9847 -0.2614 -1.9847 -3.1625 -3.4867 -1.2365 -3.4571 0.6471 -3.2878 2.2671 2.2671 8 8 8 8 3 3 6 6 8 8 7 7 8 8 9 10 11 12 15 16 14 15 14 17 2 3 7 13 16 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 371 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371C0733800000000000000000000000000000120000000200000000000000000000000001E00100800000814E18006010003C006008800215650008000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]pyrimidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6?,7?,8-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DRTQHJPVMGBUCF-AYZDMWBASA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.06953611 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H12N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN(C(=O)NC1=O)[C@H]2C(C([C@H](O2)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 119 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.06953611 17 4 2 2 0 0 0 0 1 -1