(3-carboxy-3-phosphonopropanoyl)-trihydroxyphosphanium

C4H9O9P2+ — CID 57318590

IUPAC(3-carboxy-3-phosphonopropanoyl)-trihydroxyphosphanium
SMILESO=C(O)C(CC(=O)[P+](O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H8O9P2/c5-3(15(11,12)13)1-2(4(6)7)14(8,9)10/h2,11-13H,1H2,(H2-,6,7,8,9,10)/p+1
InChIKeyVZZAIBULLUGVSE-UHFFFAOYSA-O
MW263.06 g/mol
LogP-1.73
Rot. Bonds5

About (3-carboxy-3-phosphonopropanoyl)-trihydroxyphosphanium

(3-carboxy-3-phosphonopropanoyl)-trihydroxyphosphanium (PubChem CID 57318590) has the molecular formula C4H9O9P2+ and a molecular weight of 263.06 g/mol. Its IUPAC name is (3-carboxy-3-phosphonopropanoyl)-trihydroxyphosphanium.

Molecular Properties

Compound Name(3-carboxy-3-phosphonopropanoyl)-trihydroxyphosphanium
PubChem CID57318590
Molecular FormulaC4H9O9P2+
Molecular Weight263.06 g/mol
Exact Mass262.97
IUPAC Name(3-carboxy-3-phosphonopropanoyl)-trihydroxyphosphanium
SMILESO=C(O)C(CC(=O)[P+](O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H8O9P2/c5-3(15(11,12)13)1-2(4(6)7)14(8,9)10/h2,11-13H,1H2,(H2-,6,7,8,9,10)/p+1
InChIKeyVZZAIBULLUGVSE-UHFFFAOYSA-O
XLogP-1.73
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.06
LogP ≤ 5-1.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-2-phosphonobutanoic acid
CID 90279964
2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid
CID 18519476
sodium;hydride;4-phosphonobutane-1,2,4-tricarboxylic acid
CID 175304454
2-[hydroxy(methoxy)phosphoryl]butanedioic acid
CID 19418286
2-phosphonodecanoic acid
CID 5092142
2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid
CID 21464979
CID 58471402
CID 58471402
3-hydroxy-4-phosphonobutanoic acid
CID 14010317
zinc 2-phosphonobutanedioate
CID 161140097
dipotassium;2,3-dihydroxybutanedioic acid;hydrogen phosphate
CID 158028853
3-(4-aminophenyl)-2-phosphonopropanoic acid
CID 66787691
(5-amino-5-phosphonopentanoyl)-trihydroxyphosphanium
CID 57287731

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-3-phosphonopropanoyl)-trihydroxyphosphanium?
The IUPAC name of (3-carboxy-3-phosphonopropanoyl)-trihydroxyphosphanium (CID 57318590) is (3-carboxy-3-phosphonopropanoyl)-trihydroxyphosphanium.
What is the SMILES notation for (3-carboxy-3-phosphonopropanoyl)-trihydroxyphosphanium?
The canonical SMILES for (3-carboxy-3-phosphonopropanoyl)-trihydroxyphosphanium is O=C(O)C(CC(=O)[P+](O)(O)O)P(=O)(O)O.
What is the InChIKey of (3-carboxy-3-phosphonopropanoyl)-trihydroxyphosphanium?
The InChIKey is VZZAIBULLUGVSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H8O9P2/c5-3(15(11,12)13)1-2(4(6)7)14(8,9)10/h2,11-13H,1H2,(H2-,6,7,8,9,10)/p+1.
What are the key properties of (3-carboxy-3-phosphonopropanoyl)-trihydroxyphosphanium?
(3-carboxy-3-phosphonopropanoyl)-trihydroxyphosphanium has a molecular weight of 263.06 g/mol, XLogP of -1.73, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-3-phosphonopropanoyl)-trihydroxyphosphanium is sourced from PubChem (CID 57318590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).