(2,3-dihydroxy-5-oxopentyl) dihydrogen phosphate;[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate

C₁₀H₂₂O₁₄P₂ — CID 155089649

About (2,3-dihydroxy-5-oxopentyl) dihydrogen phosphate;[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate

(2,3-dihydroxy-5-oxopentyl) dihydrogen phosphate;[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate (PubChem CID 155089649) has the molecular formula C₁₀H₂₂O₁₄P₂ and a molecular weight of 428.22 g/mol. Its IUPAC name is (2,3-dihydroxy-5-oxopentyl) dihydrogen phosphate;[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: (2,3-dihydroxy-5-oxopentyl) dihydrogen phosphate;[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
• PubChem CID: 155089649
• Molecular Formula: C₁₀H₂₂O₁₄P₂
• Molecular Weight: 428.22 g/mol
• Exact Mass: 428.05
• IUPAC Name: (2,3-dihydroxy-5-oxopentyl) dihydrogen phosphate;[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
• SMILES: O=CCC(O)C(O)COP(=O)(O)O.O=P(O)(O)O[C@@H]1C[C@H](O)[C@@H](CO)O1
• InChI: InChI=1S/2C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10;6-2-1-4(7)5(8)3-12-13(9,10)11/h3-7H,1-2H2,(H2,8,9,10);2,4-5,7-8H,1,3H2,(H2,9,10,11)/t3-,4+,5+;/m0./s1
• InChIKey: CFJYKLHEBHACJH-UJPDDDSFSA-N
• XLogP: -3.03
• TPSA: 240.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.22
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxy-5-oxopentyl) dihydrogen phosphate;[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate?

The IUPAC name of (2,3-dihydroxy-5-oxopentyl) dihydrogen phosphate;[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate (CID 155089649) is (2,3-dihydroxy-5-oxopentyl) dihydrogen phosphate;[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate.

What is the SMILES notation for (2,3-dihydroxy-5-oxopentyl) dihydrogen phosphate;[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate?

The canonical SMILES for (2,3-dihydroxy-5-oxopentyl) dihydrogen phosphate;[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate is O=CCC(O)C(O)COP(=O)(O)O.O=P(O)(O)O[C@@H]1C[C@H](O)[C@@H](CO)O1.

What is the InChIKey of (2,3-dihydroxy-5-oxopentyl) dihydrogen phosphate;[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate?

The InChIKey is CFJYKLHEBHACJH-UJPDDDSFSA-N. The full InChI is InChI=1S/2C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10;6-2-1-4(7)5(8)3-12-13(9,10)11/h3-7H,1-2H2,(H2,8,9,10);2,4-5,7-8H,1,3H2,(H2,9,10,11)/t3-,4+,5+;/m0./s1.

What are the key properties of (2,3-dihydroxy-5-oxopentyl) dihydrogen phosphate;[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate?

(2,3-dihydroxy-5-oxopentyl) dihydrogen phosphate;[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate has a molecular weight of 428.22 g/mol, XLogP of -3.03, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3-dihydroxy-5-oxopentyl) dihydrogen phosphate;[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 155089649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155089649 — identifiers, structure, computed properties (public domain)

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