68377768 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 8 8 8 7 7 7 7 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 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 8 11 12 25 13 8 13 14 13 15 14 15 15 26 27 9 16 10 17 18 11 19 20 12 21 22 23 24 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 9 4 16 2 1 11 1 10 12 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 2.923 3.051 2 3.732 2.866 4.5981 3.732 3.732 4.5411 4.232 3.232 2.6443 2.866 4.5981 3.732 4.2845 4.8511 5.1075 4.8385 4.1672 2.6197 2.1303 2.2136 5.135 2.6866 4.269 3.1951 0.8613 3.5349 -0.7265 -0.7265 -2.2265 -2.2265 -3.7265 0.2735 0.8613 1.8123 1.8123 2.6214 -1.2265 -1.2265 -2.7265 -0.008 0.3244 1.1135 1.9412 2.429 1.7154 2.9681 2.1754 -0.9165 4.0365 -4.0365 -4.0365 8 8 8 8 8 8 5 6 4 4 5 5 6 6 8 11 13 14 13 15 14 15 4 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 328 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B000000000000000000000000000000120000000200000000000000000000000001E00100800000814E180060100034006002800000134000000010000000100000800008110020088000E4000040602030000B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2S,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2S,5S)-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2<I>S</I>,5<I>S</I>)-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-azanyl-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2S,5S)-5-methyloltetrahydrofuran-2-yl]-s-triazin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C8H12N4O3/c9-7-10-4-12(8(14)11-7)6-2-1-5(3-13)15-6/h4-6,13H,1-3H2,(H2,9,11,14)/t5-,6-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OSVRWASALYRZNO-WDSKDSINSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.09094026 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C8H12N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(OC1CO)N2C=NC(=NC2=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C[C@H](O[C@@H]1CO)N2C=NC(=NC2=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.09094026 15 2 2 0 0 0 0 0 1 -1