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

C6H14O12P2 — CID 87755792

IUPAC[(2R,3R,4S)-3,4,6-trihydroxy-5-oxo-1-phosphonooxyhexan-2-yl] dihydrogen phosphate
SMILESO=C(CO)[C@@H](O)[C@@H](O)[C@@H](COP(=O)(O)O)OP(=O)(O)O
InChIInChI=1S/C6H14O12P2/c7-1-3(8)5(9)6(10)4(18-20(14,15)16)2-17-19(11,12)13/h4-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t4-,5-,6+/m1/s1
InChIKeyKNLIJBZZHUGOKN-PBXRRBTRSA-N
MW340.11 g/mol
LogP-3.14
Rot. Bonds9

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

[(2R,3R,4S)-3,4,6-trihydroxy-5-oxo-1-phosphonooxyhexan-2-yl] dihydrogen phosphate (PubChem CID 87755792) has the molecular formula C6H14O12P2 and a molecular weight of 340.11 g/mol. Its IUPAC name is [(2R,3R,4S)-3,4,6-trihydroxy-5-oxo-1-phosphonooxyhexan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S)-3,4,6-trihydroxy-5-oxo-1-phosphonooxyhexan-2-yl] dihydrogen phosphate
PubChem CID87755792
Molecular FormulaC6H14O12P2
Molecular Weight340.11 g/mol
Exact Mass340.00
IUPAC Name[(2R,3R,4S)-3,4,6-trihydroxy-5-oxo-1-phosphonooxyhexan-2-yl] dihydrogen phosphate
SMILESO=C(CO)[C@@H](O)[C@@H](O)[C@@H](COP(=O)(O)O)OP(=O)(O)O
InChIInChI=1S/C6H14O12P2/c7-1-3(8)5(9)6(10)4(18-20(14,15)16)2-17-19(11,12)13/h4-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t4-,5-,6+/m1/s1
InChIKeyKNLIJBZZHUGOKN-PBXRRBTRSA-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': 'phosphor', 'substructure': 'N/A'}

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

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Related Compounds

[(2S,3R,4S)-4,6-dihydroxy-5-oxo-1,2-diphosphonooxyhexan-3-yl] dihydrogen phosphate
CID 88507978
sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate
CID 173404445
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-1-phosphonooxyhexan-2-yl] dihydrogen phosphate
CID 88507801
[(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-phosphonooxypentan-2-yl] dihydrogen phosphate
CID 88508016
(3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate
CID 135309142
azane;platinum(2+);[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 173440071
[(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 23615358
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate
CID 102452330
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate
CID 132606689
dipotassium;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 91872652
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3,4,6-trihydroxy-5-oxo-1-phosphonooxyhexan-2-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4S)-3,4,6-trihydroxy-5-oxo-1-phosphonooxyhexan-2-yl] dihydrogen phosphate (CID 87755792) is [(2R,3R,4S)-3,4,6-trihydroxy-5-oxo-1-phosphonooxyhexan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S)-3,4,6-trihydroxy-5-oxo-1-phosphonooxyhexan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4S)-3,4,6-trihydroxy-5-oxo-1-phosphonooxyhexan-2-yl] dihydrogen phosphate is O=C(CO)[C@@H](O)[C@@H](O)[C@@H](COP(=O)(O)O)OP(=O)(O)O.
What is the InChIKey of [(2R,3R,4S)-3,4,6-trihydroxy-5-oxo-1-phosphonooxyhexan-2-yl] dihydrogen phosphate?
The InChIKey is KNLIJBZZHUGOKN-PBXRRBTRSA-N. The full InChI is InChI=1S/C6H14O12P2/c7-1-3(8)5(9)6(10)4(18-20(14,15)16)2-17-19(11,12)13/h4-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t4-,5-,6+/m1/s1.
What are the key properties of [(2R,3R,4S)-3,4,6-trihydroxy-5-oxo-1-phosphonooxyhexan-2-yl] dihydrogen phosphate?
[(2R,3R,4S)-3,4,6-trihydroxy-5-oxo-1-phosphonooxyhexan-2-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,3R,4S)-3,4,6-trihydroxy-5-oxo-1-phosphonooxyhexan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 87755792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).