zinc;2,3,4,5,6-pentahydroxyhexanoate;(2,3,4,6-tetrahydroxy-5-oxohexyl) hydrogen phosphate

C12H23O16PZn — CID 175106834

IUPACzinc;2,3,4,5,6-pentahydroxyhexanoate;(2,3,4,6-tetrahydroxy-5-oxohexyl) hydrogen phosphate
SMILESO=C(CO)C(O)C(O)C(O)COP(=O)([O-])O.O=C([O-])C(O)C(O)C(O)C(O)CO.[Zn+2]
InChIInChI=1S/C6H13O9P.C6H12O7.Zn/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;7-1-2(8)3(9)4(10)5(11)6(12)13;/h4-7,9-11H,1-2H2,(H2,12,13,14);2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2
InChIKeyVRVZVHIOJHQKDV-UHFFFAOYSA-L
MW519.66 g/mol
LogP-8.72
Rot. Bonds12

About zinc;2,3,4,5,6-pentahydroxyhexanoate;(2,3,4,6-tetrahydroxy-5-oxohexyl) hydrogen phosphate

zinc;2,3,4,5,6-pentahydroxyhexanoate;(2,3,4,6-tetrahydroxy-5-oxohexyl) hydrogen phosphate (PubChem CID 175106834) has the molecular formula C12H23O16PZn and a molecular weight of 519.66 g/mol. Its IUPAC name is zinc;2,3,4,5,6-pentahydroxyhexanoate;(2,3,4,6-tetrahydroxy-5-oxohexyl) hydrogen phosphate.

Molecular Properties

Compound Namezinc;2,3,4,5,6-pentahydroxyhexanoate;(2,3,4,6-tetrahydroxy-5-oxohexyl) hydrogen phosphate
PubChem CID175106834
Molecular FormulaC12H23O16PZn
Molecular Weight519.66 g/mol
Exact Mass518.00
IUPAC Namezinc;2,3,4,5,6-pentahydroxyhexanoate;(2,3,4,6-tetrahydroxy-5-oxohexyl) hydrogen phosphate
SMILESO=C(CO)C(O)C(O)C(O)COP(=O)([O-])O.O=C([O-])C(O)C(O)C(O)C(O)CO.[Zn+2]
InChIInChI=1S/C6H13O9P.C6H12O7.Zn/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;7-1-2(8)3(9)4(10)5(11)6(12)13;/h4-7,9-11H,1-2H2,(H2,12,13,14);2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2
InChIKeyVRVZVHIOJHQKDV-UHFFFAOYSA-L
XLogP-8.72
TPSA308.86 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 5-8.72
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze zinc;2,3,4,5,6-pentahydroxyhexanoate;(2,3,4,6-tetrahydroxy-5-oxohexyl) hydrogen phosphate with MolForge

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Launch Full Analysis

Related Compounds

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
dipotassium;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 91872652
trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate
CID 53393638
dizinc;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 175791936
zinc;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrate
CID 162394292
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate
CID 173404445
aluminum (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 21124159
azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380
CID 171700327
CID 171700327

Frequently Asked Questions

What is the IUPAC name of zinc;2,3,4,5,6-pentahydroxyhexanoate;(2,3,4,6-tetrahydroxy-5-oxohexyl) hydrogen phosphate?
The IUPAC name of zinc;2,3,4,5,6-pentahydroxyhexanoate;(2,3,4,6-tetrahydroxy-5-oxohexyl) hydrogen phosphate (CID 175106834) is zinc;2,3,4,5,6-pentahydroxyhexanoate;(2,3,4,6-tetrahydroxy-5-oxohexyl) hydrogen phosphate.
What is the SMILES notation for zinc;2,3,4,5,6-pentahydroxyhexanoate;(2,3,4,6-tetrahydroxy-5-oxohexyl) hydrogen phosphate?
The canonical SMILES for zinc;2,3,4,5,6-pentahydroxyhexanoate;(2,3,4,6-tetrahydroxy-5-oxohexyl) hydrogen phosphate is O=C(CO)C(O)C(O)C(O)COP(=O)([O-])O.O=C([O-])C(O)C(O)C(O)C(O)CO.[Zn+2].
What is the InChIKey of zinc;2,3,4,5,6-pentahydroxyhexanoate;(2,3,4,6-tetrahydroxy-5-oxohexyl) hydrogen phosphate?
The InChIKey is VRVZVHIOJHQKDV-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H13O9P.C6H12O7.Zn/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;7-1-2(8)3(9)4(10)5(11)6(12)13;/h4-7,9-11H,1-2H2,(H2,12,13,14);2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2.
What are the key properties of zinc;2,3,4,5,6-pentahydroxyhexanoate;(2,3,4,6-tetrahydroxy-5-oxohexyl) hydrogen phosphate?
zinc;2,3,4,5,6-pentahydroxyhexanoate;(2,3,4,6-tetrahydroxy-5-oxohexyl) hydrogen phosphate has a molecular weight of 519.66 g/mol, XLogP of -8.72, 12 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2,3,4,5,6-pentahydroxyhexanoate;(2,3,4,6-tetrahydroxy-5-oxohexyl) hydrogen phosphate is sourced from PubChem (CID 175106834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).