phosphoric acid;(2,3,6,6-tetrahydroxy-5-oxohexyl) dihydrogen phosphate

C6H16O13P2 — CID 87275384

IUPACphosphoric acid;(2,3,6,6-tetrahydroxy-5-oxohexyl) dihydrogen phosphate
SMILESO=C(CC(O)C(O)COP(=O)(O)O)C(O)O.O=P(O)(O)O
InChIInChI=1S/C6H13O9P.H3O4P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14;1-5(2,3)4/h3,5-7,9-11H,1-2H2,(H2,12,13,14);(H3,1,2,3,4)
InChIKeyPQQZFMUBBGXDIY-UHFFFAOYSA-N
MW358.13 g/mol
LogP-3.84
Rot. Bonds7

About phosphoric acid;(2,3,6,6-tetrahydroxy-5-oxohexyl) dihydrogen phosphate

phosphoric acid;(2,3,6,6-tetrahydroxy-5-oxohexyl) dihydrogen phosphate (PubChem CID 87275384) has the molecular formula C6H16O13P2 and a molecular weight of 358.13 g/mol. Its IUPAC name is phosphoric acid;(2,3,6,6-tetrahydroxy-5-oxohexyl) dihydrogen phosphate.

Molecular Properties

Compound Namephosphoric acid;(2,3,6,6-tetrahydroxy-5-oxohexyl) dihydrogen phosphate
PubChem CID87275384
Molecular FormulaC6H16O13P2
Molecular Weight358.13 g/mol
Exact Mass358.01
IUPAC Namephosphoric acid;(2,3,6,6-tetrahydroxy-5-oxohexyl) dihydrogen phosphate
SMILESO=C(CC(O)C(O)COP(=O)(O)O)C(O)O.O=P(O)(O)O
InChIInChI=1S/C6H13O9P.H3O4P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14;1-5(2,3)4/h3,5-7,9-11H,1-2H2,(H2,12,13,14);(H3,1,2,3,4)
InChIKeyPQQZFMUBBGXDIY-UHFFFAOYSA-N
XLogP-3.84
TPSA242.51 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.13
LogP ≤ 5-3.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid
CID 3080745
[(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate
CID 54421134
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
(2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid
CID 175031985
[(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 135481610
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 10656380
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3,4,5-13C5)pentyl] dihydrogen phosphate
CID 10822726
[(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
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
2-amino-3-hydroxy-4-phosphonooxybutanoic acid
CID 1007
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 phosphoric acid;(2,3,6,6-tetrahydroxy-5-oxohexyl) dihydrogen phosphate?
The IUPAC name of phosphoric acid;(2,3,6,6-tetrahydroxy-5-oxohexyl) dihydrogen phosphate (CID 87275384) is phosphoric acid;(2,3,6,6-tetrahydroxy-5-oxohexyl) dihydrogen phosphate.
What is the SMILES notation for phosphoric acid;(2,3,6,6-tetrahydroxy-5-oxohexyl) dihydrogen phosphate?
The canonical SMILES for phosphoric acid;(2,3,6,6-tetrahydroxy-5-oxohexyl) dihydrogen phosphate is O=C(CC(O)C(O)COP(=O)(O)O)C(O)O.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;(2,3,6,6-tetrahydroxy-5-oxohexyl) dihydrogen phosphate?
The InChIKey is PQQZFMUBBGXDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O9P.H3O4P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14;1-5(2,3)4/h3,5-7,9-11H,1-2H2,(H2,12,13,14);(H3,1,2,3,4).
What are the key properties of phosphoric acid;(2,3,6,6-tetrahydroxy-5-oxohexyl) dihydrogen phosphate?
phosphoric acid;(2,3,6,6-tetrahydroxy-5-oxohexyl) dihydrogen phosphate has a molecular weight of 358.13 g/mol, XLogP of -3.84, 7 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;(2,3,6,6-tetrahydroxy-5-oxohexyl) dihydrogen phosphate is sourced from PubChem (CID 87275384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).