2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid

C6H12O13P2 — CID 54283572

IUPAC2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)OP(=O)(O)OC(COP(=O)(O)O)C(=O)O
InChIInChI=1S/C6H12O13P2/c7-1-3(5(8)9)18-21(15,16)19-4(6(10)11)2-17-20(12,13)14/h3-4,7H,1-2H2,(H,8,9)(H,10,11)(H,15,16)(H2,12,13,14)
InChIKeyRSMWSXNLNCQCGZ-UHFFFAOYSA-N
MW354.10 g/mol
LogP-1.87
Rot. Bonds10

About 2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid

2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid (PubChem CID 54283572) has the molecular formula C6H12O13P2 and a molecular weight of 354.10 g/mol. Its IUPAC name is 2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid
PubChem CID54283572
Molecular FormulaC6H12O13P2
Molecular Weight354.10 g/mol
Exact Mass353.98
IUPAC Name2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)OP(=O)(O)OC(COP(=O)(O)O)C(=O)O
InChIInChI=1S/C6H12O13P2/c7-1-3(5(8)9)18-21(15,16)19-4(6(10)11)2-17-20(12,13)14/h3-4,7H,1-2H2,(H,8,9)(H,10,11)(H,15,16)(H2,12,13,14)
InChIKeyRSMWSXNLNCQCGZ-UHFFFAOYSA-N
XLogP-1.87
TPSA217.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.10
LogP ≤ 5-1.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic 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

3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid
CID 87534689
2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R)-2,3-diphosphonooxypropanoic acid
CID 71311656
2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid
CID 175574593
(2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol
CID 160724089
2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153
2,3-dihydroxypropyl dihydrogen phosphate;zinc
CID 88760413
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate
CID 173279617
2-amino-3-hydroxy-4-phosphonooxybutanoic acid
CID 1007
trimagnesium;2,3-dihydroxypropyl dihydrogen phosphate;hydride
CID 174390583
[(2R)-2,3-dimethoxypropyl] dihydrogen phosphate
CID 118688296
[3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate
CID 141011035

Frequently Asked Questions

What is the IUPAC name of 2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid?
The IUPAC name of 2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid (CID 54283572) is 2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid is O=C(O)C(CO)OP(=O)(O)OC(COP(=O)(O)O)C(=O)O.
What is the InChIKey of 2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid?
The InChIKey is RSMWSXNLNCQCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O13P2/c7-1-3(5(8)9)18-21(15,16)19-4(6(10)11)2-17-20(12,13)14/h3-4,7H,1-2H2,(H,8,9)(H,10,11)(H,15,16)(H2,12,13,14).
What are the key properties of 2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid?
2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid has a molecular weight of 354.10 g/mol, XLogP of -1.87, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid is sourced from PubChem (CID 54283572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).