68794888 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 8 8 7 7 7 6 6 6 6 6 6 6 6 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 8 8 9 9 9 10 10 11 11 12 13 13 15 16 11 12 10 23 9 24 13 26 14 12 14 15 14 16 15 16 10 11 18 12 17 13 19 20 21 22 25 27 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 9 3 10 11 18 1 1 10 2 12 9 17 2 1 11 1 9 13 19 1 1 12 1 6 10 20 3 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 3.6377 6.2068 5.5345 2.3644 2.7147 4.4467 3.5807 5.3128 4.9467 5.2558 3.9467 4.4467 3.359 3.5807 5.3128 4.4467 5.6942 4.6653 3.3344 3.8943 3.9162 3.188 6.6676 5.2823 5.8497 2 4.4467 0.6307 0.3216 2.3907 2.2862 -0.9571 -0.9571 -2.4571 -2.4571 1.5817 0.6307 1.5817 0.0429 2.3907 -1.4571 -1.4571 -2.9571 1.0691 2.1341 1.4847 -0.2386 2.6625 2.9867 0.7365 2.9571 -1.1471 2.7878 -3.5771 8 8 8 8 8 8 5 5 6 3 6 6 7 7 8 8 9 10 11 12 14 15 14 16 15 16 3 2 13 6 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 345 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 00000371C0733800000000000000000000000000000120000000200000000000000000000000001E00000800000814E180060100030006002800000134000000010000000100000800008310020088000E4000070602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3R,4S,5R)-3,4-dihydroxy-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 1-[(3R,4S,5R)-3,4-dihydroxy-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 1-[(3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-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 1-[(3R,4S,5R)-3,4-dihydroxy-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 1-[(3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3,5-triazin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-s-triazin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C8H11N3O5/c12-1-4-5(13)6(14)7(16-4)11-3-9-2-10-8(11)15/h2-7,12-14H,1H2/t4-,5-,6-,7?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OSLBPVOJTCDNEF-RKEPMNIXSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 229.06987046 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C8H11N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 229.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=O)N(C=N1)C2C(C(C(O2)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=O)N(C=N1)C2[C@@H]([C@@H]([C@H](O2)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 229.06987046 16 4 3 1 0 0 0 0 1 -1