68355809 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 36 37 38 39 8 8 8 8 8 8 8 7 7 7 7 6 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 4 5 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 18 19 20 21 21 21 22 22 22 14 15 12 19 13 20 16 31 17 19 20 15 17 18 17 23 18 23 23 38 39 13 14 24 15 25 16 26 27 28 29 30 21 22 32 33 34 35 36 37 1 1 1 1 1 1 1 1 2 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 1 1 1 1 12 2 13 14 24 3 1 13 3 12 15 25 3 1 14 1 12 16 26 1 1 15 1 8 13 27 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 36 37 38 39 3.6377 5.5345 6.2068 2.3644 2.7147 4.1333 6.742 4.4467 3.5807 5.3128 4.4467 4.9467 5.2558 3.9467 4.4467 3.359 3.5807 5.3128 5.1278 6.95 5.7156 7.901 4.4467 4.6653 5.6942 3.3344 3.8943 3.9162 3.188 5.8497 2 6.2172 6.08 5.214 7.7094 8.4907 8.0926 4.9837 3.9098 0.7076 2.4676 0.3986 2.3631 -0.8802 3.4857 2.0458 -0.8802 -2.3802 -2.3802 -3.8802 1.6586 0.7076 1.6586 0.1198 2.4676 -1.3802 -1.3802 3.3812 1.0677 4.1902 0.7587 -2.8802 2.2111 1.146 1.5616 -0.1617 2.7394 3.0636 -1.0702 2.8647 3.8258 4.6918 4.5546 0.169 0.5671 1.3483 -4.1902 -4.1902 8 8 8 8 8 8 3 3 6 6 8 8 9 9 10 10 12 13 14 15 17 18 17 23 18 23 2 3 16 8 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 576 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073B800000000000000000000000000000120000000200000000000000000000000001E00100800000814E18006030803400600280000913C000000010000000100000800008310020088000F4000070602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5R)-4-acetoxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(2R,5R)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-3-oxolanyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,5<I>R</I>)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5R)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5R)-4-acetyloxy-5-(4-azanyl-2-oxidanylidene-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(2R,5R)-4-acetoxy-5-(4-amino-2-keto-s-triazin-1-yl)-2-methylol-tetrahydrofuran-3-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H16N4O7/c1-5(18)21-8-7(3-17)23-10(9(8)22-6(2)19)16-4-14-11(13)15-12(16)20/h4,7-10,17H,3H2,1-2H3,(H2,13,15,20)/t7-,8?,9?,10-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RDGXEOLBSVCHEN-SEZDTBSWSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.10189886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H16N4O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC1C(OC(C1OC(=O)C)N2C=NC(=NC2=O)N)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC1[C@H](O[C@H](C1OC(=O)C)N2C=NC(=NC2=O)N)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 153 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.10189886 23 4 2 2 0 0 0 0 1 -1