68215771 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 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 10 13 11 27 12 28 15 29 16 14 16 17 16 18 17 18 18 31 32 11 14 19 12 20 13 21 15 22 23 24 25 26 30 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 1 1 1 1 1 10 1 11 14 19 1 1 11 2 12 10 20 2 1 12 3 11 13 21 3 1 13 1 12 15 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 4.7026 5.7195 7.1753 5.4997 2 3.732 2.866 4.5981 3.732 4.5981 5.5116 6.1808 5.6808 3.732 6.0875 2.866 4.5981 3.732 4.0781 5.0298 6.4029 5.2906 3.52 3.1215 6.6015 6.5182 6.3092 7.5397 5.7519 5.135 3.1951 4.269 1.6538 -0.7256 0.8912 3.5843 -0.8407 -0.8407 -2.3407 -2.3407 -3.8407 0.6593 0.2526 0.9957 1.8617 0.1593 2.7753 -1.3407 -1.3407 -2.8407 0.997 -0.1376 0.4169 2.3436 0.7419 0.0516 2.4286 3.2213 -0.9172 1.3928 4.1507 -1.0307 -4.1507 -4.1507 8 8 8 8 8 8 5 6 3 6 6 6 7 7 8 8 10 11 12 13 16 17 16 18 17 18 14 2 3 15 0 Compound Canonicalized 5 2012.11.26 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 5 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 00000371C073B800000000000000000000000000000120000000200000000000000000000000001E00100800000814E18006010003400600280000013400000001000000010000080000831002008800074000070602130001F070060000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methyl]-1,3,5-triazin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]methyl]-1,3,5-triazin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-1,3,5-triazin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-1,3,5-triazin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-azanyl-1-[[(2R,3S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-1,3,5-triazin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[[(2R,3S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]methyl]-s-triazin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H14N4O5/c10-8-11-3-13(9(17)12-8)1-4-6(15)7(16)5(2-14)18-4/h3-7,14-16H,1-2H2,(H2,10,12,17)/t4-,5-,6-,7?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RFPQAVPDWOTWOB-RKEPMNIXSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.3 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 C1=NC(=NC(=O)N1CC2C(C(C(O2)CO)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=NC(=O)N1C[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 2021.05.07 258.09641956 18 4 3 1 0 0 0 0 1 -1