[(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate

C5H12O11P2 — CID 20845992

IUPAC[(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate
SMILESO=C[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](O)CO
InChIInChI=1S/C5H12O11P2/c6-1-3(8)5(16-18(12,13)14)4(2-7)15-17(9,10)11/h2-6,8H,1H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-/m1/s1
InChIKeyQSAMRHCUCMDQKW-MROZADKFSA-N
MW310.09 g/mol
LogP-2.51
Rot. Bonds8

About [(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate

[(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate (PubChem CID 20845992) has the molecular formula C5H12O11P2 and a molecular weight of 310.09 g/mol. Its IUPAC name is [(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate
PubChem CID20845992
Molecular FormulaC5H12O11P2
Molecular Weight310.09 g/mol
Exact Mass309.99
IUPAC Name[(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate
SMILESO=C[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](O)CO
InChIInChI=1S/C5H12O11P2/c6-1-3(8)5(16-18(12,13)14)4(2-7)15-17(9,10)11/h2-6,8H,1H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-/m1/s1
InChIKeyQSAMRHCUCMDQKW-MROZADKFSA-N
XLogP-2.51
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.09
LogP ≤ 5-2.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate (CID 20845992) is [(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate is O=C[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](O)CO.
What is the InChIKey of [(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate?
The InChIKey is QSAMRHCUCMDQKW-MROZADKFSA-N. The full InChI is InChI=1S/C5H12O11P2/c6-1-3(8)5(16-18(12,13)14)4(2-7)15-17(9,10)11/h2-6,8H,1H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-/m1/s1.
What are the key properties of [(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate?
[(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate has a molecular weight of 310.09 g/mol, XLogP of -2.51, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 20845992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).