14781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 20 20 20 20 20 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 2 3 2 4 2 5 2 9 -1 10 -1 11 -1 12 -1 13 -1 14 -1 15 -1 16 -1 17 -1 21 -1 6 6 6 6 7 7 7 7 8 8 8 8 21 9 10 11 18 12 13 14 19 15 16 17 20 22 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 21 22 3.634 0.528 3.028 2.5 0 1.528 1 4 0.528 1.528 2.528 2 0 1 3.5 3.134 4.5 1.528 1 4.866 4.028 4.338 4.0981 6.0981 7.9641 1.866 0 7.0981 1 2.732 7.0981 6.0981 7.0981 1 1 0 1.866 3.232 3.5981 8.0981 2 2.232 7.9641 8.501 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 36.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 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 pentacalcium;hydroxide;triphosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentacalcium;hydroxide;triphosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentacalcium;hydroxide;triphosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentacalcium;hydroxide;triphosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentacalcium;hydroxide;triphosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentacalcium;hydroxide;triphosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/5Ca.3H3O4P.H2O/c;;;;;3*1-5(2,3)4;/h;;;;;3*(H3,1,2,3,4);1H2/q5*+2;;;;/p-10 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XYJRXVWERLGGKC-UHFFFAOYSA-D Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 501.675955 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 Ca5HO13P3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 502.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [OH-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [OH-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 260 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 501.675955 21 0 0 0 0 0 0 0 9 -1