pentacalcium;carbonic acid;hydride;phosphoric acid;dihydrate

CH22Ca5O13P2 — CID 174918708

IUPACpentacalcium;carbonic acid;hydride;phosphoric acid;dihydrate
SMILESO.O.O=C(O)O.O=P(O)(O)O.O=P(O)(O)O.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/CH2O3.5Ca.2H3O4P.2H2O.10H/c2-1(3)4;;;;;;2*1-5(2,3)4;;;;;;;;;;;;/h(H2,2,3,4);;;;;;2*(H3,1,2,3,4);2*1H2;;;;;;;;;;/q;5*+2;;;;;10*-1
InChIKeyWPGRNCPMDYZMEN-UHFFFAOYSA-N
MW504.51 g/mol
LogP-4.06
Rot. Bonds

About pentacalcium;carbonic acid;hydride;phosphoric acid;dihydrate

pentacalcium;carbonic acid;hydride;phosphoric acid;dihydrate (PubChem CID 174918708) has the molecular formula CH22Ca5O13P2 and a molecular weight of 504.51 g/mol. Its IUPAC name is pentacalcium;carbonic acid;hydride;phosphoric acid;dihydrate.

Molecular Properties

Compound Namepentacalcium;carbonic acid;hydride;phosphoric acid;dihydrate
PubChem CID174918708
Molecular FormulaCH22Ca5O13P2
Molecular Weight504.51 g/mol
Exact Mass503.87
IUPAC Namepentacalcium;carbonic acid;hydride;phosphoric acid;dihydrate
SMILESO.O.O=C(O)O.O=P(O)(O)O.O=P(O)(O)O.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/CH2O3.5Ca.2H3O4P.2H2O.10H/c2-1(3)4;;;;;;2*1-5(2,3)4;;;;;;;;;;;;/h(H2,2,3,4);;;;;;2*(H3,1,2,3,4);2*1H2;;;;;;;;;;/q;5*+2;;;;;10*-1
InChIKeyWPGRNCPMDYZMEN-UHFFFAOYSA-N
XLogP-4.06
TPSA276.05 Ų
H-Bond Donors8
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 5-4.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentacalcium;carbonic acid;hydride;phosphoric acid;dihydrate?
The IUPAC name of pentacalcium;carbonic acid;hydride;phosphoric acid;dihydrate (CID 174918708) is pentacalcium;carbonic acid;hydride;phosphoric acid;dihydrate.
What is the SMILES notation for pentacalcium;carbonic acid;hydride;phosphoric acid;dihydrate?
The canonical SMILES for pentacalcium;carbonic acid;hydride;phosphoric acid;dihydrate is O.O.O=C(O)O.O=P(O)(O)O.O=P(O)(O)O.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].
What is the InChIKey of pentacalcium;carbonic acid;hydride;phosphoric acid;dihydrate?
The InChIKey is WPGRNCPMDYZMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/CH2O3.5Ca.2H3O4P.2H2O.10H/c2-1(3)4;;;;;;2*1-5(2,3)4;;;;;;;;;;;;/h(H2,2,3,4);;;;;;2*(H3,1,2,3,4);2*1H2;;;;;;;;;;/q;5*+2;;;;;10*-1.
What are the key properties of pentacalcium;carbonic acid;hydride;phosphoric acid;dihydrate?
pentacalcium;carbonic acid;hydride;phosphoric acid;dihydrate has a molecular weight of 504.51 g/mol, XLogP of -4.06, 0 rotatable bonds, 8 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentacalcium;carbonic acid;hydride;phosphoric acid;dihydrate is sourced from PubChem (CID 174918708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).