2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate

C12H25O15P — CID 170312997

IUPAC2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
SMILESO=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C6H13O9P.C6H12O6/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-11H,2H2,(H2,12,13,14);1,3-6,8-12H,2H2
InChIKeyQJNNXAPDBWBVPW-UHFFFAOYSA-N
MW440.29 g/mol
LogP-6.64
Rot. Bonds12

About 2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate

2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate (PubChem CID 170312997) has the molecular formula C12H25O15P and a molecular weight of 440.29 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
PubChem CID170312997
Molecular FormulaC12H25O15P
Molecular Weight440.29 g/mol
Exact Mass440.09
IUPAC Name2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
SMILESO=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C6H13O9P.C6H12O6/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-11H,2H2,(H2,12,13,14);1,3-6,8-12H,2H2
InChIKeyQJNNXAPDBWBVPW-UHFFFAOYSA-N
XLogP-6.64
TPSA282.97 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500440.29
LogP ≤ 5-6.64
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
CID 89401296
CID 89401296
2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 175010612
CID 131881916
CID 131881916
CID 156594754
CID 156594754
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335
O-methylhydroxylamine;bis([(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate)
CID 87931146
O-methylhydroxylamine;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87280261
2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate
CID 135285818
(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid
CID 159752699
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate
CID 87912577
(2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate
CID 162052585

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate?
The IUPAC name of 2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate (CID 170312997) is 2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate.
What is the SMILES notation for 2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate?
The canonical SMILES for 2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate is O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)COP(=O)(O)O.
What is the InChIKey of 2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate?
The InChIKey is QJNNXAPDBWBVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O9P.C6H12O6/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-11H,2H2,(H2,12,13,14);1,3-6,8-12H,2H2.
What are the key properties of 2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate?
2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate has a molecular weight of 440.29 g/mol, XLogP of -6.64, 12 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate is sourced from PubChem (CID 170312997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).