68259674 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 8 8 8 8 8 8 7 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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 17 18 20 20 20 13 14 11 27 12 28 15 18 16 18 14 16 17 16 19 17 19 19 33 34 12 13 21 14 22 15 23 24 25 26 29 20 30 31 32 1 1 1 1 1 1 1 1 2 2 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 11 2 12 13 21 3 1 12 3 11 14 22 3 1 13 1 11 15 23 1 1 14 1 7 12 24 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 4.8556 6.7524 7.4247 3.5823 3.9326 3.4013 5.6646 4.7986 6.5306 5.6646 6.1646 6.4736 5.1646 5.6646 4.5768 4.7986 6.5306 2.9945 5.6646 2 5.8831 6.912 4.5522 5.1122 5.1341 4.4059 6.5002 7.8854 7.0676 1.9352 1.3834 2.0648 6.2016 5.1277 0.7598 2.5199 0.4508 2.4154 -0.8279 4.138 -0.8279 -2.328 -2.328 -3.828 1.7109 0.7598 1.7109 0.1721 2.5199 -1.328 -1.328 3.2244 -2.828 3.1199 2.2633 1.1982 1.6139 -0.1094 2.7917 3.1159 3.0863 0.8657 -1.018 3.7365 3.0551 2.5033 -4.138 -4.138 8 8 8 8 8 8 3 3 6 6 7 7 8 8 9 9 11 12 13 14 16 17 16 19 17 19 2 3 15 7 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 478 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 00000371C073B800000000000000000000000000000120000000200000000000000000000000001E00100800000814E18006030803400600280000913C000000010000000100000800008310020088000E4000070602130000F0300A0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxy-2-oxolanyl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5R)-5-(4-azanyl-2-oxidanylidene-1,3,5-triazin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(2R,5R)-5-(4-amino-2-keto-s-triazin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H14N4O6/c1-4(15)19-2-5-6(16)7(17)8(20-5)14-3-12-9(11)13-10(14)18/h3,5-8,16-17H,2H2,1H3,(H2,11,13,18)/t5-,6?,7?,8-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KWSJMBAVTSNOTR-LFHVAVFRSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.09133418 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H14N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCC1C(C(C(O1)N2C=NC(=NC2=O)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC[C@@H]1C(C([C@@H](O1)N2C=NC(=NC2=O)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 147 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.09133418 20 4 2 2 0 0 0 0 1 -1