67684522 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 26 11 25 14 27 15 7 13 15 16 15 17 17 31 32 11 12 19 13 20 14 21 22 23 24 17 18 28 29 30 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 3 1 11 3 10 13 20 3 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 5.9529 3.1085 2.9734 5.3332 3.6684 4.7514 5.4795 2 3.3852 6.6676 6.2629 6.4898 5.6429 3.6839 4.7578 -1.2857 -3.0457 -0.9766 -2.9412 0.3021 0.3021 0.8021 1.8021 3.3021 -2.2367 -1.2857 -2.2367 -0.6979 -3.0457 0.8021 1.8021 2.3021 2.3021 -2.1397 -1.7241 -2.1397 -0.4164 -3.3175 -3.6417 -1.3915 -3.6121 -3.4428 1.7652 2.6121 2.8391 3.6121 3.6121 8 8 8 8 8 3 3 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 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 423 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B800000000000000000000000000000120000000200000000000000000000000001E0018080000081CE180060300024006002801022034001000010000001600003800008310020080000E4000070E02130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-2-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-methyl-1,2,4-triazin-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-2-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-methyl-1,2,4-triazin-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-2-[(2<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1,2,4-triazin-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-2-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1,2,4-triazin-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-azanyl-2-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-6-methyl-1,2,4-triazin-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-2-[(2R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-6-methyl-1,2,4-triazin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H14N4O5/c1-3-7(10)11-9(17)13(12-3)8-6(16)5(15)4(2-14)18-8/h4-6,8,14-16H,2H2,1H3,(H2,10,11,17)/t4-,5?,6?,8-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JVNBACRJAZZHPP-LVHTXCCMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.6 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 CC1=NN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NN(C(=O)N=C1N)[C@H]2C(C([C@H](O2)CO)O)O 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 2021.05.07 258.09641956 18 4 2 2 0 0 0 0 1 -1