68649552 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 8 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 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 12 13 10 24 11 25 14 27 15 10 15 16 15 17 16 17 17 28 29 11 13 12 18 14 19 20 21 22 23 26 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 10 2 6 11 13 1 1 11 3 10 12 18 1 1 12 1 11 14 19 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 5.0411 2.781 2.472 5.0981 2 3.732 2.866 4.5981 3.732 3.732 3.423 4.232 4.732 4.232 2.866 4.5981 3.732 3.326 4.7845 4.6672 5.3385 4.02 3.6215 2.3202 2.3431 5.135 5.0981 4.269 3.1951 1.2766 0.0166 1.5856 3.3644 -0.6744 -0.6744 -2.1744 -2.1744 -3.6744 0.3256 1.2766 1.8644 0.3256 2.8644 -1.1744 -1.1744 -2.6744 1.889 2.1459 -0.291 0.1967 3.447 2.7568 0.4314 2.1921 -0.8644 3.9844 -3.9844 -3.9844 8 8 8 8 8 8 5 6 5 6 6 7 7 8 8 10 11 12 15 16 15 17 16 17 2 3 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 397 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B800000000000000000000000000000120000000200000000000000000000000001E0010080000081CA18006010003400600280000013400000001000000010000080000831002008800074000070602130000E020000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]-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-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-oxolanyl]-1,3,5-triazin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(3<I>R</I>,4<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,3,5-triazin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,3,5-triazin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-azanyl-1-[(3R,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-3-yl]-1,3,5-triazin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-3-yl]-s-triazin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C8H12N4O5/c9-6-10-3-12(7(15)11-6)8(16)2-17-4(1-13)5(8)14/h3-5,13-14,16H,1-2H2,(H2,9,11,15)/t4-,5-,8-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HIBCYFPUNRQYPX-OKMMGKLZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.08076950 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C8H12N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(C(O1)CO)O)(N2C=NC(=NC2=O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@]([C@@H]([C@H](O1)CO)O)(N2C=NC(=NC2=O)N)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 2021.05.07 244.08076950 17 3 3 0 0 0 0 0 1 -1