dicalcium;hydride;2-phosphonooxypropanoic acid

C3H11Ca2O6P — CID 174241121

IUPACdicalcium;hydride;2-phosphonooxypropanoic acid
SMILESCC(OP(=O)(O)O)C(=O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C3H7O6P.2Ca.4H/c1-2(3(4)5)9-10(6,7)8;;;;;;/h2H,1H3,(H,4,5)(H2,6,7,8);;;;;;/q;2*+2;4*-1
InChIKeyIWXRQAPTRBYDDY-UHFFFAOYSA-N
MW254.25 g/mol
LogP-0.74
Rot. Bonds3

About dicalcium;hydride;2-phosphonooxypropanoic acid

dicalcium;hydride;2-phosphonooxypropanoic acid (PubChem CID 174241121) has the molecular formula C3H11Ca2O6P and a molecular weight of 254.25 g/mol. Its IUPAC name is dicalcium;hydride;2-phosphonooxypropanoic acid.

Molecular Properties

Compound Namedicalcium;hydride;2-phosphonooxypropanoic acid
PubChem CID174241121
Molecular FormulaC3H11Ca2O6P
Molecular Weight254.25 g/mol
Exact Mass253.95
IUPAC Namedicalcium;hydride;2-phosphonooxypropanoic acid
SMILESCC(OP(=O)(O)O)C(=O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C3H7O6P.2Ca.4H/c1-2(3(4)5)9-10(6,7)8;;;;;;/h2H,1H3,(H,4,5)(H2,6,7,8);;;;;;/q;2*+2;4*-1
InChIKeyIWXRQAPTRBYDDY-UHFFFAOYSA-N
XLogP-0.74
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dicalcium;hydride;2-phosphonooxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-dimethoxyphosphoryloxypropanoic acid
CID 88549351
hexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid
CID 173158214
magnesium;hydride;1-phosphonooxyethyl dihydrogen phosphate
CID 175158415
potassium;hydride;propan-2-yl dihydrogen phosphate
CID 173374044
2-amino-3-phosphonooxybutanoic acid
CID 1016
1-phosphonooxyethyl dihydrogen phosphate
CID 14930911
4-methyl-2-phosphonooxypentanoic acid
CID 123780215
2-(1-phosphonoethoxy)propanoic acid
CID 146452583
2-[1-carboxyethoxy(1-hydroxypropan-2-yloxy)phosphoryl]oxypropanoic acid
CID 165361288
2-(1-carboxyethoxy-methyl-methylimino-λ5-phosphanyl)oxypropanoic acid;methane
CID 158024033
1-hydroxyethyl dihydrogen phosphate;urea
CID 21118622
2-phosphonooxypent-3-enoic acid
CID 154398520

Frequently Asked Questions

What is the IUPAC name of dicalcium;hydride;2-phosphonooxypropanoic acid?
The IUPAC name of dicalcium;hydride;2-phosphonooxypropanoic acid (CID 174241121) is dicalcium;hydride;2-phosphonooxypropanoic acid.
What is the SMILES notation for dicalcium;hydride;2-phosphonooxypropanoic acid?
The canonical SMILES for dicalcium;hydride;2-phosphonooxypropanoic acid is CC(OP(=O)(O)O)C(=O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].
What is the InChIKey of dicalcium;hydride;2-phosphonooxypropanoic acid?
The InChIKey is IWXRQAPTRBYDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7O6P.2Ca.4H/c1-2(3(4)5)9-10(6,7)8;;;;;;/h2H,1H3,(H,4,5)(H2,6,7,8);;;;;;/q;2*+2;4*-1.
What are the key properties of dicalcium;hydride;2-phosphonooxypropanoic acid?
dicalcium;hydride;2-phosphonooxypropanoic acid has a molecular weight of 254.25 g/mol, XLogP of -0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;hydride;2-phosphonooxypropanoic acid is sourced from PubChem (CID 174241121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).