(2,2,4-trihydroxy-3-oxopentyl) dihydrogen phosphate

C5H11O8P — CID 123764433

IUPAC(2,2,4-trihydroxy-3-oxopentyl) dihydrogen phosphate
SMILESCC(O)C(=O)C(O)(O)COP(=O)(O)O
InChIInChI=1S/C5H11O8P/c1-3(6)4(7)5(8,9)2-13-14(10,11)12/h3,6,8-9H,2H2,1H3,(H2,10,11,12)
InChIKeyGZKLIZRVSKKHOI-UHFFFAOYSA-N
MW230.11 g/mol
LogP-2.27
Rot. Bonds5

About (2,2,4-trihydroxy-3-oxopentyl) dihydrogen phosphate

(2,2,4-trihydroxy-3-oxopentyl) dihydrogen phosphate (PubChem CID 123764433) has the molecular formula C5H11O8P and a molecular weight of 230.11 g/mol. Its IUPAC name is (2,2,4-trihydroxy-3-oxopentyl) dihydrogen phosphate.

Molecular Properties

Compound Name(2,2,4-trihydroxy-3-oxopentyl) dihydrogen phosphate
PubChem CID123764433
Molecular FormulaC5H11O8P
Molecular Weight230.11 g/mol
Exact Mass230.02
IUPAC Name(2,2,4-trihydroxy-3-oxopentyl) dihydrogen phosphate
SMILESCC(O)C(=O)C(O)(O)COP(=O)(O)O
InChIInChI=1S/C5H11O8P/c1-3(6)4(7)5(8,9)2-13-14(10,11)12/h3,6,8-9H,2H2,1H3,(H2,10,11,12)
InChIKeyGZKLIZRVSKKHOI-UHFFFAOYSA-N
XLogP-2.27
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 5-2.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-2,4-dihydroxy-3-oxo-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid
CID 102444963
2,2,2-trimethoxyethyl dihydrogen phosphate
CID 54493735
2-phosphonooxyethane-1,1,1-tricarboxylic acid
CID 87407138
2,2-difluorobutyl dihydrogen phosphate
CID 151010291
(2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate
CID 90769020
2,2,2-trichloroethyl dihydrogen phosphate
CID 5563
2-amino-2-methyl-3-phosphonooxypropanoic acid
CID 3964633
2,2-bis(hydroxymethyl)butyl dihydrogen phosphate
CID 18755950
Sodium triclofos; Trichlofos sodium; Trichloryl; Tricloryl; Triclos
CID 71651207
[3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane
CID 157472776
3-hydroxy-2-oxo-4-phosphonooxybutanoic acid
CID 113
[3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 59125224

Frequently Asked Questions

What is the IUPAC name of (2,2,4-trihydroxy-3-oxopentyl) dihydrogen phosphate?
The IUPAC name of (2,2,4-trihydroxy-3-oxopentyl) dihydrogen phosphate (CID 123764433) is (2,2,4-trihydroxy-3-oxopentyl) dihydrogen phosphate.
What is the SMILES notation for (2,2,4-trihydroxy-3-oxopentyl) dihydrogen phosphate?
The canonical SMILES for (2,2,4-trihydroxy-3-oxopentyl) dihydrogen phosphate is CC(O)C(=O)C(O)(O)COP(=O)(O)O.
What is the InChIKey of (2,2,4-trihydroxy-3-oxopentyl) dihydrogen phosphate?
The InChIKey is GZKLIZRVSKKHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O8P/c1-3(6)4(7)5(8,9)2-13-14(10,11)12/h3,6,8-9H,2H2,1H3,(H2,10,11,12).
What are the key properties of (2,2,4-trihydroxy-3-oxopentyl) dihydrogen phosphate?
(2,2,4-trihydroxy-3-oxopentyl) dihydrogen phosphate has a molecular weight of 230.11 g/mol, XLogP of -2.27, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4-trihydroxy-3-oxopentyl) dihydrogen phosphate is sourced from PubChem (CID 123764433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).