68163624 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 8 8 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 11 13 10 26 12 27 14 29 16 11 15 16 16 17 28 15 17 17 30 31 11 12 18 19 13 20 14 21 22 23 24 25 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 12 11 18 2 1 11 1 6 10 19 1 1 12 3 10 13 20 3 1 13 1 12 14 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 30 31 3.6377 6.2068 5.5345 2.3644 2.7147 4.4467 3.5807 5.3128 4.4467 5.2558 4.4467 4.9467 3.9467 3.359 5.3128 3.5807 4.4467 5.6942 3.8943 4.6653 3.3344 3.9162 3.188 5.9233 5.5248 6.6676 5.2823 3.0438 2 4.9837 3.9098 1.2857 0.9766 3.0457 2.9412 -0.3021 -0.3021 -1.8021 -1.8021 -3.3021 1.2857 0.6979 2.2367 2.2367 3.0457 -0.8021 -0.8021 -2.3021 1.7241 0.4164 2.7891 2.1397 3.3175 3.6417 -0.9098 -0.2195 1.3915 3.6121 -2.1121 3.4428 -3.6121 -3.6121 6 6 3 6 10 11 12 13 2 6 3 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 349 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 5 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 00000371C073B800000000000000000000000000000120000000200000000000000000000000001E00100800000814E18006010003C006002800000034000000010000000100000800008310020080000E40000F0702130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,4-dihydro-1,3,5-triazin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,4-dihydro-1,3,5-triazin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-3-[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-azanyl-3-[(2R,3S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-3-[(2R,3S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,4-dihydro-s-triazin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)/t3-,4?,5+,6-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LJIRBXZDQGQUOO-ZPQYLTHOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.09641956 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C8H14N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1N=C(NC(=O)N1C2C(C(C(O2)CO)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1N=C(NC(=O)N1[C@H]2[C@H](C([C@H](O2)CO)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 141 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.09641956 17 4 3 1 0 0 0 0 1 -1