44462780 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 8 8 8 8 8 7 7 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 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 16 18 18 18 12 13 10 25 11 26 14 27 15 7 13 15 16 15 17 17 18 29 11 12 19 13 20 14 21 22 23 24 17 28 30 31 32 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 11 12 19 1 1 11 3 13 10 20 2 1 12 1 10 14 21 1 1 13 1 6 11 22 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 5.0298 3.133 2.4608 6.3031 2.4888 4.2208 5.0868 3.3548 4.2208 3.7208 3.4118 4.7208 4.2208 5.3086 3.3548 5.0868 4.2208 5.0868 3.1085 2.9734 5.3332 3.6684 4.7514 5.4795 3.3852 2 6.6676 5.6238 3.6839 5.3968 5.6238 4.7768 -1.3807 -3.1407 -1.0716 -3.0362 0.2071 0.2071 0.7071 1.7071 3.2071 -2.3317 -1.3807 -2.3317 -0.7929 -3.1407 0.7071 1.7071 2.2071 3.7071 -2.2347 -1.8191 -2.2347 -0.5114 -3.4125 -3.7367 -3.7071 -1.4865 -3.5378 2.0171 3.5171 3.1702 4.0171 4.2441 8 8 8 8 8 5 5 6 6 8 6 6 7 8 8 10 11 12 13 16 7 15 16 15 17 2 3 14 6 17 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 398 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B800000000000000000000000000000120000000200000000000000000000000001E00180800000814E18006030002C006002800122134001000010000001700801800008310020080000E4000071E02130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(methylamino)-1,2,4-triazin-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-5-(methylamino)-1,2,4-triazin-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylamino)-1,2,4-triazin-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylamino)-1,2,4-triazin-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-(methylamino)-1,2,4-triazin-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-5-(methylamino)-1,2,4-triazin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H14N4O5/c1-10-5-2-11-13(9(17)12-5)8-7(16)6(15)4(3-14)18-8/h2,4,6-8,14-16H,3H2,1H3,(H,10,12,17)/t4-,6-,7-,8-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LAHPMWFZIQCWCX-XVFCMESISA-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 2021.05.07 258.09641956 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H14N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC1=NC(=O)N(N=C1)C2C(C(C(O2)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC1=NC(=O)N(N=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.09641956 18 4 4 0 0 0 0 0 1 -1