729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 15 8 8 8 8 8 8 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 7 8 8 8 9 9 10 2 4 5 6 8 9 15 16 17 10 9 11 12 10 13 14 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 9 3 8 10 13 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 3.403 4.269 6.001 2.5369 2.903 3.903 7.7331 5.135 6.001 6.8671 4.7365 5.5335 6.7372 6.8671 6.538 2 3.213 -0.472 0.028 1.028 -0.972 0.394 -1.338 0.028 -0.472 0.028 -0.472 -0.9469 -0.9469 0.453 -1.092 1.338 -0.662 0.931 3 9 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 149 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 0000037180403802000000000000000000000000000000000000000000000000000000000000001A00000820000814A080020000000003100840081080820000000000000000014000000110040000000000000020000100000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (2-hydroxy-3-oxo-propyl) dihydrogen phosphate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (2-hydroxy-3-oxopropyl) dihydrogen phosphate IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (2-hydroxy-3-oxopropyl) dihydrogen phosphate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (2-oxidanyl-3-oxidanylidene-propyl) dihydrogen phosphate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (2-hydroxy-3-keto-propyl) dihydrogen phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 LXJXRIRHZLFYRP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -2.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 169.998025 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C3H7O6P Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 170.057842 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C(C(C=O)O)OP(=O)(O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C(C(C=O)O)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 104 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 169.998025 10 1 0 1 0 0 0 0 1 4