[(2R,3S,4S)-4-amino-2,3,6-trihydroxy-5-oxohexyl] dihydrogen phosphate

C6H14NO8P — CID 87352032

IUPAC[(2R,3S,4S)-4-amino-2,3,6-trihydroxy-5-oxohexyl] dihydrogen phosphate
SMILESN[C@H](C(=O)CO)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C6H14NO8P/c7-5(3(9)1-8)6(11)4(10)2-15-16(12,13)14/h4-6,8,10-11H,1-2,7H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
InChIKeyDYNAZOBTAIIQOM-HSUXUTPPSA-N
MW259.15 g/mol
LogP-3.29
Rot. Bonds7

About [(2R,3S,4S)-4-amino-2,3,6-trihydroxy-5-oxohexyl] dihydrogen phosphate

[(2R,3S,4S)-4-amino-2,3,6-trihydroxy-5-oxohexyl] dihydrogen phosphate (PubChem CID 87352032) has the molecular formula C6H14NO8P and a molecular weight of 259.15 g/mol. Its IUPAC name is [(2R,3S,4S)-4-amino-2,3,6-trihydroxy-5-oxohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-amino-2,3,6-trihydroxy-5-oxohexyl] dihydrogen phosphate
PubChem CID87352032
Molecular FormulaC6H14NO8P
Molecular Weight259.15 g/mol
Exact Mass259.05
IUPAC Name[(2R,3S,4S)-4-amino-2,3,6-trihydroxy-5-oxohexyl] dihydrogen phosphate
SMILESN[C@H](C(=O)CO)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C6H14NO8P/c7-5(3(9)1-8)6(11)4(10)2-15-16(12,13)14/h4-6,8,10-11H,1-2,7H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
InChIKeyDYNAZOBTAIIQOM-HSUXUTPPSA-N
XLogP-3.29
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 ≤ 5-3.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-amino-2,3,6-trihydroxy-5-oxohexyl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,4S)-4-amino-2,3,6-trihydroxy-5-oxohexyl] dihydrogen phosphate (CID 87352032) is [(2R,3S,4S)-4-amino-2,3,6-trihydroxy-5-oxohexyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S)-4-amino-2,3,6-trihydroxy-5-oxohexyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4S)-4-amino-2,3,6-trihydroxy-5-oxohexyl] dihydrogen phosphate is N[C@H](C(=O)CO)[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R,3S,4S)-4-amino-2,3,6-trihydroxy-5-oxohexyl] dihydrogen phosphate?
The InChIKey is DYNAZOBTAIIQOM-HSUXUTPPSA-N. The full InChI is InChI=1S/C6H14NO8P/c7-5(3(9)1-8)6(11)4(10)2-15-16(12,13)14/h4-6,8,10-11H,1-2,7H2,(H2,12,13,14)/t4-,5-,6-/m1/s1.
What are the key properties of [(2R,3S,4S)-4-amino-2,3,6-trihydroxy-5-oxohexyl] dihydrogen phosphate?
[(2R,3S,4S)-4-amino-2,3,6-trihydroxy-5-oxohexyl] dihydrogen phosphate has a molecular weight of 259.15 g/mol, XLogP of -3.29, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-amino-2,3,6-trihydroxy-5-oxohexyl] dihydrogen phosphate is sourced from PubChem (CID 87352032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).