4-amino-5,6-dihydroxy-2-oxo-7-phosphonooxyheptanoic acid

C7H14NO9P — CID 11953996

IUPAC4-amino-5,6-dihydroxy-2-oxo-7-phosphonooxyheptanoic acid
SMILESNC(CC(=O)C(=O)O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C7H14NO9P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,10-11H,1-2,8H2,(H,12,13)(H2,14,15,16)
InChIKeyZGCVXINXGQLNFK-UHFFFAOYSA-N
MW287.16 g/mol
LogP-2.81
Rot. Bonds8

About 4-amino-5,6-dihydroxy-2-oxo-7-phosphonooxyheptanoic acid

4-amino-5,6-dihydroxy-2-oxo-7-phosphonooxyheptanoic acid (PubChem CID 11953996) has the molecular formula C7H14NO9P and a molecular weight of 287.16 g/mol. Its IUPAC name is 4-amino-5,6-dihydroxy-2-oxo-7-phosphonooxyheptanoic acid.

Molecular Properties

Compound Name4-amino-5,6-dihydroxy-2-oxo-7-phosphonooxyheptanoic acid
PubChem CID11953996
Molecular FormulaC7H14NO9P
Molecular Weight287.16 g/mol
Exact Mass287.04
IUPAC Name4-amino-5,6-dihydroxy-2-oxo-7-phosphonooxyheptanoic acid
SMILESNC(CC(=O)C(=O)O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C7H14NO9P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,10-11H,1-2,8H2,(H,12,13)(H2,14,15,16)
InChIKeyZGCVXINXGQLNFK-UHFFFAOYSA-N
XLogP-2.81
TPSA187.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.16
LogP ≤ 5-2.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5,6-dihydroxy-2-oxo-7-phosphonooxyheptanoic acid?
The IUPAC name of 4-amino-5,6-dihydroxy-2-oxo-7-phosphonooxyheptanoic acid (CID 11953996) is 4-amino-5,6-dihydroxy-2-oxo-7-phosphonooxyheptanoic acid.
What is the SMILES notation for 4-amino-5,6-dihydroxy-2-oxo-7-phosphonooxyheptanoic acid?
The canonical SMILES for 4-amino-5,6-dihydroxy-2-oxo-7-phosphonooxyheptanoic acid is NC(CC(=O)C(=O)O)C(O)C(O)COP(=O)(O)O.
What is the InChIKey of 4-amino-5,6-dihydroxy-2-oxo-7-phosphonooxyheptanoic acid?
The InChIKey is ZGCVXINXGQLNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO9P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,10-11H,1-2,8H2,(H,12,13)(H2,14,15,16).
What are the key properties of 4-amino-5,6-dihydroxy-2-oxo-7-phosphonooxyheptanoic acid?
4-amino-5,6-dihydroxy-2-oxo-7-phosphonooxyheptanoic acid has a molecular weight of 287.16 g/mol, XLogP of -2.81, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,6-dihydroxy-2-oxo-7-phosphonooxyheptanoic acid is sourced from PubChem (CID 11953996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).