65114 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 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 16 12 13 10 24 11 25 14 26 15 7 13 15 16 15 17 17 28 29 11 12 18 13 19 14 20 21 22 23 17 27 1 1 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 10 2 11 12 18 1 1 11 3 13 10 19 2 1 12 1 10 14 20 1 1 13 1 6 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 29 5.0298 3.133 2.4608 6.3031 2.4888 4.2208 5.0868 3.3548 4.2208 3.7208 3.4118 4.7208 4.2208 5.3086 3.3548 5.0868 4.2208 3.1085 2.9734 5.3332 3.6684 4.7514 5.4795 3.3852 2 6.6676 5.6238 4.7578 3.6839 -1.2857 -3.0457 -0.9766 -2.9412 0.3021 0.3021 0.8021 1.8021 3.3021 -2.2367 -1.2857 -2.2367 -0.6979 -3.0457 0.8021 1.8021 2.3021 -2.1397 -1.7241 -2.1397 -0.4164 -3.3175 -3.6417 -3.6121 -1.3915 -3.4428 2.1121 3.6121 3.6121 8 8 8 8 8 5 5 6 6 8 6 6 7 8 8 10 11 12 13 16 7 15 16 15 17 2 3 14 6 17 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 384 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C073B800000000000000000000000000000120000000200000000000000000000000001E00180800000814E180060100024006002800122134001000010000001600001800008310020080000E4000071E02130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 5-amino-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazin-3-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5-amino-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazin-3-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 5-amino-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 5-azanyl-2-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazin-3-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5-amino-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-triazin-3-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H12N4O5/c9-4-1-10-12(8(16)11-4)7-6(15)5(14)3(2-13)17-7/h1,3,5-7,13-15H,2H2,(H2,9,11,16)/t3-,5-,6-,7-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 OZQDLJNDRVBCST-SHUUEZRQSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -2.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 244.08077 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H12N4O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 244.20468 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=NN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=NN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 141 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 244.08077 17 4 4 0 0 0 0 0 1 3