68023379 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 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 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 15 16 16 16 10 12 9 25 13 16 14 12 14 15 14 17 15 17 17 30 31 10 11 18 13 19 12 20 21 22 23 24 26 27 28 29 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 1 9 2 10 11 18 3 1 10 1 9 13 19 3 1 12 1 5 11 22 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 28 29 30 31 3.8611 5.7579 2.5878 2.938 4.6701 3.8041 5.5361 4.6701 5.1701 4.1701 5.4791 4.6701 3.5823 3.8041 5.5361 2 4.6701 5.7825 3.5577 5.7891 6.0455 5.2225 4.1396 3.4114 6.3745 6.073 2.5016 1.6356 1.4984 5.207 4.1332 1.2166 2.9767 2.8722 -0.3712 -0.3712 -1.8712 -1.8712 -3.3712 2.1677 2.1677 1.2166 0.6288 2.9767 -0.8712 -0.8712 3.6812 -2.3712 2.0707 2.0707 0.6797 1.4688 0.3474 3.2485 3.5727 2.9119 -0.5612 4.0456 4.1828 3.3168 -3.6812 -3.6812 8 8 8 8 8 8 3 3 3 5 5 6 6 7 7 9 10 12 14 15 14 17 15 17 2 13 5 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 370 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371C073B800000000000000000000000000000120000000200000000000000000000000001E00100800000814E180060300034006002800000134000000010000000100000800008110020088000E4000070602030000B0300A0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[4-hydroxy-5-(methoxymethyl)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 4-amino-1-[4-hydroxy-5-(methoxymethyl)-2-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-[4-hydroxy-5-(methoxymethyl)oxolan-2-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-[4-hydroxy-5-(methoxymethyl)oxolan-2-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-[5-(methoxymethyl)-4-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 4-amino-1-[4-hydroxy-5-(methoxymethyl)tetrahydrofuran-2-yl]-s-triazin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H14N4O4/c1-16-3-6-5(14)2-7(17-6)13-4-11-8(10)12-9(13)15/h4-7,14H,2-3H2,1H3,(H2,10,12,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SYPICOXUTAYNIG-UHFFFAOYSA-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 2021.05.07 242.10150494 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H14N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCC1C(CC(O1)N2C=NC(=NC2=O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCC1C(CC(O1)N2C=NC(=NC2=O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.10150494 17 3 0 3 0 0 0 0 1 -1