62820 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 15 8 8 8 8 8 8 6 6 6 1 1 1 1 1 1 1 1 2 6 -1 7 -1 2 2 2 2 3 4 4 5 5 9 9 9 10 10 11 11 3 6 7 8 9 10 17 11 18 10 11 12 15 16 13 14 1 1 1 2 1 1 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 2 3 4 6 4.5 2 3 3 4.5 5.5 4 4.81 3.525 3.525 5.3923 6.0826 6.62 4.19 -2.0675 -1.0675 -1.0675 0.6645 1.5306 -1.0675 -2.0675 -0.0675 -0.2015 -0.2015 0.6645 -0.7384 1.0631 0.266 -0.8121 -0.4135 0.6645 2.0675 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 113 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 0000037180403802000008000000000000000000000000000000000000000000000000000000001A00000820000814A080020000000003100040000000800000000000000000000000000110000000000040000100000100000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;[2-hydroxy-1-(hydroxymethyl)ethyl] phosphate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;1,3-dihydroxypropan-2-yl phosphate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;1,3-dihydroxypropan-2-yl phosphate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;1,3-bis(oxidanyl)propan-2-yl phosphate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;(2-hydroxy-1-methylol-ethyl) phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C3H9O6P.Ca/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 UHHRFSOMMCWGSO-UHFFFAOYSA-L Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 209.960616 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C3H7CaO6P Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 210.135842 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(CO)OP(=O)([O-])[O-])O.[Ca+2] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(CO)OP(=O)([O-])[O-])O.[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 113 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 209.960616 11 0 0 0 0 0 0 0 2 1