[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate

C12H24O17P2 — CID 118659700

IUPAC[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate
SMILESO=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C12H24O17P2/c13-1-5(14)9(18)10(19)7(16)3-28-31(25,26)29-4-8(17)12(21)11(20)6(15)2-27-30(22,23)24/h1,5-7,9-12,14-16,18-21H,2-4H2,(H,25,26)(H2,22,23,24)/t5-,6-,7-,9-,10-,11-,12-/m1/s1
InChIKeyXGHUKWYEKXFHFS-IGWZCMOXSA-N
MW502.26 g/mol
LogP-5.48
Rot. Bonds16

About [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate

[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate (PubChem CID 118659700) has the molecular formula C12H24O17P2 and a molecular weight of 502.26 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate
PubChem CID118659700
Molecular FormulaC12H24O17P2
Molecular Weight502.26 g/mol
Exact Mass502.05
IUPAC Name[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate
SMILESO=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C12H24O17P2/c13-1-5(14)9(18)10(19)7(16)3-28-31(25,26)29-4-8(17)12(21)11(20)6(15)2-27-30(22,23)24/h1,5-7,9-12,14-16,18-21H,2-4H2,(H,25,26)(H2,22,23,24)/t5-,6-,7-,9-,10-,11-,12-/m1/s1
InChIKeyXGHUKWYEKXFHFS-IGWZCMOXSA-N
XLogP-5.48
TPSA298.27 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500502.26
LogP ≤ 5-5.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate with MolForge

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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
CID 131881916
CID 131881916
CID 156594754
CID 156594754
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948
[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate
CID 87866153
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335
2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 170312997
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
sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate
CID 173404445

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate (CID 118659700) is [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate is O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate?
The InChIKey is XGHUKWYEKXFHFS-IGWZCMOXSA-N. The full InChI is InChI=1S/C12H24O17P2/c13-1-5(14)9(18)10(19)7(16)3-28-31(25,26)29-4-8(17)12(21)11(20)6(15)2-27-30(22,23)24/h1,5-7,9-12,14-16,18-21H,2-4H2,(H,25,26)(H2,22,23,24)/t5-,6-,7-,9-,10-,11-,12-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate?
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate has a molecular weight of 502.26 g/mol, XLogP of -5.48, 16 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate is sourced from PubChem (CID 118659700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).