123896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 20 20 20 20 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 2 3 2 4 2 9 -1 10 -1 12 -1 13 -1 14 -1 15 -1 16 -1 17 -1 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 10 11 12 13 14 18 15 16 17 19 20 1 1 1 2 1 1 1 2 1 1 1 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0 3.634 1.278 2.5 2.278 4 1 3.278 1.278 2.278 2.278 3.5 3.134 4.5 2 0 1 4.866 1 3.588 4 8.0981 0 5.866 1 6.732 5 1 1 0 2 5.866 7.232 7.5981 5 5 4 6.232 6 1.5369 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.4 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037100003C030000080000000000000000000000000000000000000000000000000000000000000008200000000000000000000000100040000000800000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetracalcium;hydrogen phosphate;diphosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetracalcium;hydrogen phosphate;diphosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetracalcium;hydrogen phosphate;diphosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetracalcium;hydrogen phosphate;diphosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetracalcium;hydrogen phosphate;diphosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetracalcium;hydrogen phosphate;diphosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/4Ca.3H3O4P/c;;;;3*1-5(2,3)4/h;;;;3*(H3,1,2,3,4)/q4*+2;;;/p-8 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YIGWVOWKHUSYER-UHFFFAOYSA-F Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.7184499 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 Ca4HO12P3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 OP(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 OP(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 256 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.7184499 19 0 0 0 0 0 0 0 7 -1