(2R,4R)-2,4-dihydroxy-3-oxo-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid

C6H12O13P2 — CID 102444963

IUPAC(2R,4R)-2,4-dihydroxy-3-oxo-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid
SMILESO=C(O)[C@@](O)(COP(=O)(O)O)C(=O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C6H12O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3,7,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/t3-,6-/m1/s1
InChIKeyDUTQDHZZJUGPFV-AWFVSMACSA-N
MW354.10 g/mol
LogP-3.05
Rot. Bonds9

About (2R,4R)-2,4-dihydroxy-3-oxo-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid

(2R,4R)-2,4-dihydroxy-3-oxo-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid (PubChem CID 102444963) has the molecular formula C6H12O13P2 and a molecular weight of 354.10 g/mol. Its IUPAC name is (2R,4R)-2,4-dihydroxy-3-oxo-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid.

Molecular Properties

Compound Name(2R,4R)-2,4-dihydroxy-3-oxo-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid
PubChem CID102444963
Molecular FormulaC6H12O13P2
Molecular Weight354.10 g/mol
Exact Mass353.98
IUPAC Name(2R,4R)-2,4-dihydroxy-3-oxo-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid
SMILESO=C(O)[C@@](O)(COP(=O)(O)O)C(=O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C6H12O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3,7,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/t3-,6-/m1/s1
InChIKeyDUTQDHZZJUGPFV-AWFVSMACSA-N
XLogP-3.05
TPSA228.35 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.10
LogP ≤ 5-3.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-oxo-4-phosphonooxybutanoic acid
CID 113
2-phosphonooxyethane-1,1,1-tricarboxylic acid
CID 87407138
(2,2,4-trihydroxy-3-oxopentyl) dihydrogen phosphate
CID 123764433
arsanyl 2-hydroxy-3-phosphonooxypropanoate
CID 173000316
2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153
2,3-dihydroxypropyl dihydrogen phosphate;zinc
CID 88760413
2-oxoethyl 2-hydroxy-3-phosphonooxypropanoate
CID 123508037
[(2R,3S)-5,5,5-trifluoro-2,3-dihydroxy-4-oxopentyl] dihydrogen phosphate
CID 11300138
2-amino-2-methyl-3-phosphonooxypropanoic acid
CID 3964633
(2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol
CID 160724089
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
2-amino-3-hydroxy-4-phosphonooxybutanoic acid
CID 1007

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2,4-dihydroxy-3-oxo-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid?
The IUPAC name of (2R,4R)-2,4-dihydroxy-3-oxo-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid (CID 102444963) is (2R,4R)-2,4-dihydroxy-3-oxo-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid.
What is the SMILES notation for (2R,4R)-2,4-dihydroxy-3-oxo-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid?
The canonical SMILES for (2R,4R)-2,4-dihydroxy-3-oxo-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid is O=C(O)[C@@](O)(COP(=O)(O)O)C(=O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of (2R,4R)-2,4-dihydroxy-3-oxo-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid?
The InChIKey is DUTQDHZZJUGPFV-AWFVSMACSA-N. The full InChI is InChI=1S/C6H12O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3,7,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/t3-,6-/m1/s1.
What are the key properties of (2R,4R)-2,4-dihydroxy-3-oxo-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid?
(2R,4R)-2,4-dihydroxy-3-oxo-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid has a molecular weight of 354.10 g/mol, XLogP of -3.05, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2,4-dihydroxy-3-oxo-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid is sourced from PubChem (CID 102444963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).