516943 1 2 3 4 5 6 7 8 9 10 11 12 13 20 20 20 15 15 8 8 8 8 8 8 8 8 1 2 2 2 3 2 6 -1 7 -1 8 -1 9 -1 10 -1 11 -1 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 7 8 9 10 11 6 7 10 12 8 9 11 13 7 7 7 7 7 7 1 1 1 2 1 1 1 2 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 2 5.634 4.5 3 6 2 3 5.134 6.5 4 5.5 3 6.866 -2.049 2.049 -0.183 -1.049 0.683 -1.049 -2.049 1.183 1.549 -1.049 -0.183 -0.049 0.183 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 146 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037100003C030000080000000000000000004890000000000000000000000000000000000000000000200000000000000000000000100040000000800000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 tricalcium;diphosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 tricalcium;diphosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 tricalcium;diphosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 tricalcium;diphosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 tricalcium;diphosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 tricalcium;diphosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QORWJWZARLRLPR-UHFFFAOYSA-H Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.7946135 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 Ca3O8P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.08.13 310.18 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 173 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.7946135 13 0 0 0 0 0 0 0 5 -1