24632 1 2 3 4 5 6 7 8 9 10 11 20 20 15 15 8 8 8 8 8 8 8 1 2 2 2 6 -1 7 -1 8 -1 9 -1 3 3 3 3 4 4 4 4 5 6 7 10 5 8 9 11 1 1 1 2 1 1 1 2 1 5 255 1 2 3 4 5 6 7 8 9 10 11 2 4.6215 2.866 3.732 3.732 2 3.7398 2.866 4.6176 2.361 4.227 0.7471 -0.7664 -0.7529 0.7471 -0.2529 -0.2529 -1.271 1.2471 0.2494 -1.616 1.616 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371000038030000080000000000000000000000000000000000000000000000000000000000000000200000000000000000000000100040000000800000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dicalcium;phosphonato phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dicalcium;phosphonato phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dicalcium;phosphonato phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dicalcium;phosphonato phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dicalcium;phosphonato phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dicalcium;phosphonato phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JUNWLZAGQLJVLR-UHFFFAOYSA-J Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 253.8371080 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 Ca2O7P2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [O-]P(=O)([O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [O-]P(=O)([O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 136 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 253.8371080 11 0 0 0 0 0 0 0 3 -1