[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate

C5H12O11P2 — CID 53481986

IUPAC[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
SMILESO=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)COP(=O)(O)O
InChIInChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m0/s1
InChIKeyYAHZABJORDUQGO-UCORVYFPSA-N
MW310.09 g/mol
LogP-2.50
Rot. Bonds8

About [(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate

[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate (PubChem CID 53481986) has the molecular formula C5H12O11P2 and a molecular weight of 310.09 g/mol. Its IUPAC name is [(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
PubChem CID53481986
Molecular FormulaC5H12O11P2
Molecular Weight310.09 g/mol
Exact Mass309.99
IUPAC Name[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
SMILESO=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)COP(=O)(O)O
InChIInChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m0/s1
InChIKeyYAHZABJORDUQGO-UCORVYFPSA-N
XLogP-2.50
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 ≤ 5-2.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate?
The IUPAC name of [(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate (CID 53481986) is [(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate?
The canonical SMILES for [(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate is O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)COP(=O)(O)O.
What is the InChIKey of [(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate?
The InChIKey is YAHZABJORDUQGO-UCORVYFPSA-N. The full InChI is InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m0/s1.
What are the key properties of [(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate?
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate has a molecular weight of 310.09 g/mol, XLogP of -2.50, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate is sourced from PubChem (CID 53481986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).