pentacalcium;copper;hydride;bis(2-phosphonooxypropane-1,2,3-tricarboxylic acid)

C12H28Ca5CuO20P2 — CID 173287882

IUPACpentacalcium;copper;hydride;bis(2-phosphonooxypropane-1,2,3-tricarboxylic acid)
SMILESO=C(O)CC(CC(=O)O)(OP(=O)(O)O)C(=O)O.O=C(O)CC(CC(=O)O)(OP(=O)(O)O)C(=O)O.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Cu].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/2C6H9O10P.5Ca.Cu.10H/c2*7-3(8)1-6(5(11)12,2-4(9)10)16-17(13,14)15;;;;;;;;;;;;;;;;/h2*1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15);;;;;;;;;;;;;;;;/q;;5*+2;;10*-1
InChIKeyWPBSUDINKFURAJ-UHFFFAOYSA-N
MW818.22 g/mol
LogP-3.04
Rot. Bonds14

About pentacalcium;copper;hydride;bis(2-phosphonooxypropane-1,2,3-tricarboxylic acid)

pentacalcium;copper;hydride;bis(2-phosphonooxypropane-1,2,3-tricarboxylic acid) (PubChem CID 173287882) has the molecular formula C12H28Ca5CuO20P2 and a molecular weight of 818.22 g/mol. Its IUPAC name is pentacalcium;copper;hydride;bis(2-phosphonooxypropane-1,2,3-tricarboxylic acid).

Molecular Properties

Compound Namepentacalcium;copper;hydride;bis(2-phosphonooxypropane-1,2,3-tricarboxylic acid)
PubChem CID173287882
Molecular FormulaC12H28Ca5CuO20P2
Molecular Weight818.22 g/mol
Exact Mass816.81
IUPAC Namepentacalcium;copper;hydride;bis(2-phosphonooxypropane-1,2,3-tricarboxylic acid)
SMILESO=C(O)CC(CC(=O)O)(OP(=O)(O)O)C(=O)O.O=C(O)CC(CC(=O)O)(OP(=O)(O)O)C(=O)O.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Cu].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/2C6H9O10P.5Ca.Cu.10H/c2*7-3(8)1-6(5(11)12,2-4(9)10)16-17(13,14)15;;;;;;;;;;;;;;;;/h2*1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15);;;;;;;;;;;;;;;;/q;;5*+2;;10*-1
InChIKeyWPBSUDINKFURAJ-UHFFFAOYSA-N
XLogP-3.04
TPSA357.32 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.22
LogP ≤ 5-3.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze pentacalcium;copper;hydride;bis(2-phosphonooxypropane-1,2,3-tricarboxylic 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-hydroxy-2-(2-oxo-2-phosphonooxyethyl)butanedioic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid
CID 90205726
2-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid
CID 18606778
disodium;hydride;2-(1,2,3-tricarboxypropan-2-yloxycarbonyloxy)propane-1,2,3-tricarboxylic acid
CID 175275851
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid
CID 87696484
magnesium;hydride;2-hydroperoxypropane-1,2,3-tricarboxylic acid
CID 173025437
potassium;2-acetyloxypropane-1,2,3-tricarboxylic acid;hydride
CID 175386311
sodium;2-chlorooxypropane-1,2,3-tricarboxylic acid;hydride
CID 173100482
2-(hydroxymethoxy)propane-1,2,3-tricarboxylic acid
CID 88843175
2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid
CID 54454570
2-carboxyoxypropane-1,2,3-tricarboxylic acid;dihydroxy(dioxo)molybdenum;hydrogen peroxide
CID 87735288
2-[3-methyl-2,2-di(propan-2-yl)butanoyl]oxypropane-1,2,3-tricarboxylic acid
CID 87719277
2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid
CID 58640862

Frequently Asked Questions

What is the IUPAC name of pentacalcium;copper;hydride;bis(2-phosphonooxypropane-1,2,3-tricarboxylic acid)?
The IUPAC name of pentacalcium;copper;hydride;bis(2-phosphonooxypropane-1,2,3-tricarboxylic acid) (CID 173287882) is pentacalcium;copper;hydride;bis(2-phosphonooxypropane-1,2,3-tricarboxylic acid).
What is the SMILES notation for pentacalcium;copper;hydride;bis(2-phosphonooxypropane-1,2,3-tricarboxylic acid)?
The canonical SMILES for pentacalcium;copper;hydride;bis(2-phosphonooxypropane-1,2,3-tricarboxylic acid) is O=C(O)CC(CC(=O)O)(OP(=O)(O)O)C(=O)O.O=C(O)CC(CC(=O)O)(OP(=O)(O)O)C(=O)O.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Cu].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].
What is the InChIKey of pentacalcium;copper;hydride;bis(2-phosphonooxypropane-1,2,3-tricarboxylic acid)?
The InChIKey is WPBSUDINKFURAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H9O10P.5Ca.Cu.10H/c2*7-3(8)1-6(5(11)12,2-4(9)10)16-17(13,14)15;;;;;;;;;;;;;;;;/h2*1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15);;;;;;;;;;;;;;;;/q;;5*+2;;10*-1.
What are the key properties of pentacalcium;copper;hydride;bis(2-phosphonooxypropane-1,2,3-tricarboxylic acid)?
pentacalcium;copper;hydride;bis(2-phosphonooxypropane-1,2,3-tricarboxylic acid) has a molecular weight of 818.22 g/mol, XLogP of -3.04, 14 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentacalcium;copper;hydride;bis(2-phosphonooxypropane-1,2,3-tricarboxylic acid) is sourced from PubChem (CID 173287882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).