1055 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 15 8 8 8 8 8 8 7 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 3 3 4 4 5 6 8 8 9 9 9 10 10 11 11 12 13 14 14 15 16 16 16 2 5 6 7 11 12 25 14 26 27 28 13 15 10 12 14 11 15 17 18 13 16 19 20 21 22 23 24 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 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 7.7331 6.8671 2.5369 3.403 8.5991 8.2331 7.2331 4.269 4.269 5.135 6.001 3.403 3.403 4.269 5.135 2.5369 6.3996 5.6025 4.8796 4.481 5.672 2.2269 2 2.8469 2 3.403 9.136 7.9231 -0.06 -0.56 -0.06 1.44 0.44 -0.926 0.806 -2.06 -0.06 -0.56 -0.06 -0.56 -1.56 0.94 -1.56 -2.06 0.4149 0.4149 0.8323 1.5226 -1.87 -1.5231 -2.37 -2.5969 -0.37 2.06 0.13 -1.463 8 8 8 8 8 8 8 8 9 9 10 12 13 15 10 12 15 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 269 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07238020000000000000000000000000000000000002C0000000000000000018000001E00000820000C0CE19E062E8692081310A0431467448482802031602000D8203D4C980A3762D2919384700867C011D8D807F050030E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(hydroxymethyl)-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-hydroxy-6-methyl-4-methylol-3-pyridyl)methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WHOMFKWHIQZTHY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.04022410 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H12NO6P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=C(C(=C1O)CO)COP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=C(C(=C1O)CO)COP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 120 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.04022410 16 0 0 0 0 0 0 0 1 -1