57090680 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 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 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 15 15 10 12 9 24 13 25 14 6 12 14 15 14 16 16 27 28 10 11 17 13 18 12 19 20 21 22 23 16 26 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 9 2 10 11 17 3 1 10 1 9 13 18 1 1 12 1 5 11 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 4.5411 2.6443 5.8144 2 3.732 4.5981 2.866 3.732 3.232 4.232 2.923 3.732 4.8198 2.866 4.5981 3.732 3.5135 4.8444 2.613 2.3566 4.2845 4.2626 4.9907 2.0277 6.1788 5.135 4.269 3.1951 -1.3703 -3.1304 -3.0259 0.2175 0.2175 0.7175 1.7175 3.2175 -2.3214 -2.3214 -1.3703 -0.7825 -3.1304 0.7175 1.7175 2.2175 -2.8738 -2.2244 -0.8334 -1.6225 -0.5011 -3.4022 -3.7264 -3.0656 -3.5275 2.0275 3.5275 3.5275 8 8 8 8 8 3 6 6 8 5 5 6 7 7 9 10 12 15 6 14 15 14 16 2 13 5 16 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 356 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371C073B800000000000000000000000000000120000000200000000000000000000000001E00180800000814E180060100024006002800122134001000010000001600001800008110020080000E4000071E02030000B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-2-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-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)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-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>)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-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)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-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)-4-oxidanyl-oxolan-2-yl]-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)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-triazin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C8H12N4O4/c9-6-2-10-12(8(15)11-6)7-1-4(14)5(3-13)16-7/h2,4-5,7,13-14H,1,3H2,(H2,9,11,15)/t4?,5-,7-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZPYDYSQNSAQWMR-JXPXPQBSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.08585488 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C8H12N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C(=O)N=C(C=N2)N)CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H](O[C@@H](C1O)CO)N2C(=O)N=C(C=N2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.08585488 16 3 2 1 0 0 0 0 1 -1