[(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate

C6H14O12P2 — CID 21155772

IUPAC[(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate
SMILESO=C[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H14O12P2/c7-1-3(9)5(10)6(18-20(14,15)16)4(2-8)17-19(11,12)13/h2-7,9-10H,1H2,(H2,11,12,13)(H2,14,15,16)/t3-,4+,5+,6-/m1/s1
InChIKeyFHGTVVURHLJINA-DPYQTVNSSA-N
MW340.11 g/mol
LogP-3.14
Rot. Bonds9

About [(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate

[(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate (PubChem CID 21155772) has the molecular formula C6H14O12P2 and a molecular weight of 340.11 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate
PubChem CID21155772
Molecular FormulaC6H14O12P2
Molecular Weight340.11 g/mol
Exact Mass340.00
IUPAC Name[(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate
SMILESO=C[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H14O12P2/c7-1-3(9)5(10)6(18-20(14,15)16)4(2-8)17-19(11,12)13/h2-7,9-10H,1H2,(H2,11,12,13)(H2,14,15,16)/t3-,4+,5+,6-/m1/s1
InChIKeyFHGTVVURHLJINA-DPYQTVNSSA-N
XLogP-3.14
TPSA211.28 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.11
LogP ≤ 5-3.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate with MolForge

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Related Compounds

[(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate
CID 20845992
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dihydrogen phosphate
CID 160529298
[(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate
CID 21124437
[(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate
CID 174690101
[(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] dihydrogen phosphate
CID 87318834
ethyl [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen phosphate
CID 142806932
[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] dihydrogen phosphate
CID 54296280
2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate
CID 135285818
[(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
(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid
CID 159752699
(1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate
CID 57055187
[(2S,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] phosphate
CID 23421203

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate (CID 21155772) is [(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate is O=C[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate?
The InChIKey is FHGTVVURHLJINA-DPYQTVNSSA-N. The full InChI is InChI=1S/C6H14O12P2/c7-1-3(9)5(10)6(18-20(14,15)16)4(2-8)17-19(11,12)13/h2-7,9-10H,1H2,(H2,11,12,13)(H2,14,15,16)/t3-,4+,5+,6-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate?
[(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate has a molecular weight of 340.11 g/mol, XLogP of -3.14, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 21155772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).