dicalcium;(1,2-dicarboxy-2-phosphonatooxyethyl) phosphate

C4H4Ca2O12P2 — CID 174403491

IUPACdicalcium;(1,2-dicarboxy-2-phosphonatooxyethyl) phosphate
SMILESO=C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(=O)O.[Ca+2].[Ca+2]
InChIInChI=1S/C4H8O12P2.2Ca/c5-3(6)1(15-17(9,10)11)2(4(7)8)16-18(12,13)14;;/h1-2H,(H,5,6)(H,7,8)(H2,9,10,11)(H2,12,13,14);;/q;2*+2/p-4
InChIKeyVSWRGHQSAKVYRO-UHFFFAOYSA-J
MW386.17 g/mol
LogP-5.18
Rot. Bonds7

About dicalcium;(1,2-dicarboxy-2-phosphonatooxyethyl) phosphate

dicalcium;(1,2-dicarboxy-2-phosphonatooxyethyl) phosphate (PubChem CID 174403491) has the molecular formula C4H4Ca2O12P2 and a molecular weight of 386.17 g/mol. Its IUPAC name is dicalcium;(1,2-dicarboxy-2-phosphonatooxyethyl) phosphate.

Molecular Properties

Compound Namedicalcium;(1,2-dicarboxy-2-phosphonatooxyethyl) phosphate
PubChem CID174403491
Molecular FormulaC4H4Ca2O12P2
Molecular Weight386.17 g/mol
Exact Mass385.84
IUPAC Namedicalcium;(1,2-dicarboxy-2-phosphonatooxyethyl) phosphate
SMILESO=C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(=O)O.[Ca+2].[Ca+2]
InChIInChI=1S/C4H8O12P2.2Ca/c5-3(6)1(15-17(9,10)11)2(4(7)8)16-18(12,13)14;;/h1-2H,(H,5,6)(H,7,8)(H2,9,10,11)(H2,12,13,14);;/q;2*+2/p-4
InChIKeyVSWRGHQSAKVYRO-UHFFFAOYSA-J
XLogP-5.18
TPSA219.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.17
LogP ≤ 5-5.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicalcium;(1,2-dicarboxy-2-phosphonatooxyethyl) phosphate?
The IUPAC name of dicalcium;(1,2-dicarboxy-2-phosphonatooxyethyl) phosphate (CID 174403491) is dicalcium;(1,2-dicarboxy-2-phosphonatooxyethyl) phosphate.
What is the SMILES notation for dicalcium;(1,2-dicarboxy-2-phosphonatooxyethyl) phosphate?
The canonical SMILES for dicalcium;(1,2-dicarboxy-2-phosphonatooxyethyl) phosphate is O=C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(=O)O.[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;(1,2-dicarboxy-2-phosphonatooxyethyl) phosphate?
The InChIKey is VSWRGHQSAKVYRO-UHFFFAOYSA-J. The full InChI is InChI=1S/C4H8O12P2.2Ca/c5-3(6)1(15-17(9,10)11)2(4(7)8)16-18(12,13)14;;/h1-2H,(H,5,6)(H,7,8)(H2,9,10,11)(H2,12,13,14);;/q;2*+2/p-4.
What are the key properties of dicalcium;(1,2-dicarboxy-2-phosphonatooxyethyl) phosphate?
dicalcium;(1,2-dicarboxy-2-phosphonatooxyethyl) phosphate has a molecular weight of 386.17 g/mol, XLogP of -5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;(1,2-dicarboxy-2-phosphonatooxyethyl) phosphate is sourced from PubChem (CID 174403491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).