(5-amino-2,3,4-trihydroxy-6-oxohexyl) dihydrogen phosphate

C6H14NO8P — CID 4201865

IUPAC(5-amino-2,3,4-trihydroxy-6-oxohexyl) dihydrogen phosphate
SMILESNC(C=O)C(O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)
InChIKeyAEJSSXDYDSUOOZ-UHFFFAOYSA-N
MW259.15 g/mol
LogP-3.30
Rot. Bonds7

About (5-amino-2,3,4-trihydroxy-6-oxohexyl) dihydrogen phosphate

(5-amino-2,3,4-trihydroxy-6-oxohexyl) dihydrogen phosphate (PubChem CID 4201865) has the molecular formula C6H14NO8P and a molecular weight of 259.15 g/mol. Its IUPAC name is (5-amino-2,3,4-trihydroxy-6-oxohexyl) dihydrogen phosphate.

Molecular Properties

Compound Name(5-amino-2,3,4-trihydroxy-6-oxohexyl) dihydrogen phosphate
PubChem CID4201865
Molecular FormulaC6H14NO8P
Molecular Weight259.15 g/mol
Exact Mass259.05
IUPAC Name(5-amino-2,3,4-trihydroxy-6-oxohexyl) dihydrogen phosphate
SMILESNC(C=O)C(O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)
InChIKeyAEJSSXDYDSUOOZ-UHFFFAOYSA-N
XLogP-3.30
TPSA170.54 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.15
LogP ≤ 5-3.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Glucosamine Hydrochloride
CID 91431
Galactosamine hydrochloride
CID 74493
2-Amino-3,4,5,6-tetrahydroxyhexanal hydrochloride
CID 5351447
2-Amino-2-deoxyhexose
CID 318324
aldehydo-D-galactosamine
CID 2794221
D-Mannose, 2-amino-2-deoxy-, hydrochloride (1:1)
CID 9899264
Aldehydo-D-glucosamine 6-phosphate
CID 121988
Sulfuric acid--2-amino-2-deoxyhexose (1/1)
CID 115046
(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl hydrogen sulfate
CID 18634851
D-(+)-Mannosamine
CID 123961
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 3034366
Potassium N-sulfoglucosamine
CID 71306939

Frequently Asked Questions

What is the IUPAC name of (5-amino-2,3,4-trihydroxy-6-oxohexyl) dihydrogen phosphate?
The IUPAC name of (5-amino-2,3,4-trihydroxy-6-oxohexyl) dihydrogen phosphate (CID 4201865) is (5-amino-2,3,4-trihydroxy-6-oxohexyl) dihydrogen phosphate.
What is the SMILES notation for (5-amino-2,3,4-trihydroxy-6-oxohexyl) dihydrogen phosphate?
The canonical SMILES for (5-amino-2,3,4-trihydroxy-6-oxohexyl) dihydrogen phosphate is NC(C=O)C(O)C(O)C(O)COP(=O)(O)O.
What is the InChIKey of (5-amino-2,3,4-trihydroxy-6-oxohexyl) dihydrogen phosphate?
The InChIKey is AEJSSXDYDSUOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14).
What are the key properties of (5-amino-2,3,4-trihydroxy-6-oxohexyl) dihydrogen phosphate?
(5-amino-2,3,4-trihydroxy-6-oxohexyl) dihydrogen phosphate has a molecular weight of 259.15 g/mol, XLogP of -3.30, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2,3,4-trihydroxy-6-oxohexyl) dihydrogen phosphate is sourced from PubChem (CID 4201865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).