69912663 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 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 17 17 12 13 10 27 11 28 15 29 16 7 12 16 17 16 18 18 31 32 11 12 14 13 19 20 15 21 22 23 24 25 26 18 30 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 1 1 1 10 2 11 12 14 3 1 11 3 10 13 19 3 1 12 1 6 10 20 3 1 13 1 11 15 21 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 32 3.6377 6.2068 5.5345 2.3644 2.7147 4.4467 5.3128 3.5807 4.4467 5.2558 4.9467 4.4467 3.9467 5.8435 3.359 3.5807 5.3128 4.4467 4.6653 3.8943 3.3344 6.3451 6.208 5.342 3.188 3.9162 6.6676 5.2823 2 5.8497 4.9837 3.9098 -1.2857 -1.5947 -3.0457 -2.9412 0.3021 0.3021 0.8021 1.8021 3.3021 -1.2857 -2.2367 -0.6979 -2.2367 -0.4766 -3.0457 0.8021 1.8021 2.3021 -2.7891 -0.4164 -2.1397 -0.8411 0.025 -0.1122 -3.6417 -3.3175 -1.1798 -3.6121 -3.4428 2.1121 3.6121 3.6121 8 8 8 8 8 3 3 3 3 8 6 6 7 8 8 10 11 12 13 17 7 16 17 16 18 2 3 6 15 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 425 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B800000000000000000000000000000120000000200000000000000000000000001E00180800000C54E180060300024006002800122134001000010000001600001800008310020080000E4000071E02130000F030020C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-2-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]-1,2,4-triazin-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-2-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-2-oxolanyl]-1,2,4-triazin-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-2-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazin-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-2-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazin-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-azanyl-2-[5-(hydroxymethyl)-3-methyl-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazin-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-2-(3,4-dihydroxy-3-methyl-5-methylol-tetrahydrofuran-2-yl)-1,2,4-triazin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H14N4O5/c1-9(17)6(15)4(3-14)18-7(9)13-8(16)12-5(10)2-11-13/h2,4,6-7,14-15,17H,3H2,1H3,(H2,10,12,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZRZFAJAYZATFAR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.09641956 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H14N4O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(C(OC1N2C(=O)N=C(C=N2)N)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(C(OC1N2C(=O)N=C(C=N2)N)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 141 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.09641956 18 4 0 4 0 0 0 0 1 -1