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

C6H16NO8P — CID 175109402

IUPAC(6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate
SMILESNCC(O)C(O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C6H16NO8P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)
InChIKeyFXSITFSMSOXPHT-UHFFFAOYSA-N
MW261.17 g/mol
LogP-3.50
Rot. Bonds7

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

(6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate (PubChem CID 175109402) has the molecular formula C6H16NO8P and a molecular weight of 261.17 g/mol. Its IUPAC name is (6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate.

Molecular Properties

Compound Name(6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate
PubChem CID175109402
Molecular FormulaC6H16NO8P
Molecular Weight261.17 g/mol
Exact Mass261.06
IUPAC Name(6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate
SMILESNCC(O)C(O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C6H16NO8P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)
InChIKeyFXSITFSMSOXPHT-UHFFFAOYSA-N
XLogP-3.50
TPSA173.70 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.17
LogP ≤ 5-3.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate
CID 156618029
[(3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
CID 45109785
[(2R,3R,4S,5S)-5-chloro-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
CID 87935756
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT
CID 126960458
CID 89401296
CID 89401296
(6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 175056862
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate
CID 15942876
dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate
CID 173279543
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335
O-methylhydroxylamine;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87280261

Frequently Asked Questions

What is the IUPAC name of (6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate?
The IUPAC name of (6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate (CID 175109402) is (6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate.
What is the SMILES notation for (6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate?
The canonical SMILES for (6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate is NCC(O)C(O)C(O)C(O)COP(=O)(O)O.
What is the InChIKey of (6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate?
The InChIKey is FXSITFSMSOXPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16NO8P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14).
What are the key properties of (6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate?
(6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate has a molecular weight of 261.17 g/mol, XLogP of -3.50, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate is sourced from PubChem (CID 175109402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).