(4R,5S,6R)-4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxyheptanoate

C7H12NO9P-2 — CID 90657836

IUPAC(4R,5S,6R)-4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxyheptanoate
SMILES[NH3+][C@H](CC(=O)C(=O)[O-])[C@H](O)[C@H](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)/p-2/t3-,5-,6+/m1/s1
InChIKeyZGCVXINXGQLNFK-PUFIMZNGSA-L
MW285.15 g/mol
LogP-6.13
Rot. Bonds8

About (4R,5S,6R)-4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxyheptanoate

(4R,5S,6R)-4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxyheptanoate (PubChem CID 90657836) has the molecular formula C7H12NO9P-2 and a molecular weight of 285.15 g/mol. Its IUPAC name is (4R,5S,6R)-4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxyheptanoate.

Molecular Properties

Compound Name(4R,5S,6R)-4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxyheptanoate
PubChem CID90657836
Molecular FormulaC7H12NO9P-2
Molecular Weight285.15 g/mol
Exact Mass285.03
IUPAC Name(4R,5S,6R)-4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxyheptanoate
SMILES[NH3+][C@H](CC(=O)C(=O)[O-])[C@H](O)[C@H](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)/p-2/t3-,5-,6+/m1/s1
InChIKeyZGCVXINXGQLNFK-PUFIMZNGSA-L
XLogP-6.13
TPSA197.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 5-6.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 (4R,5S,6R)-4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxyheptanoate?
The IUPAC name of (4R,5S,6R)-4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxyheptanoate (CID 90657836) is (4R,5S,6R)-4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxyheptanoate.
What is the SMILES notation for (4R,5S,6R)-4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxyheptanoate?
The canonical SMILES for (4R,5S,6R)-4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxyheptanoate is [NH3+][C@H](CC(=O)C(=O)[O-])[C@H](O)[C@H](O)COP(=O)([O-])[O-].
What is the InChIKey of (4R,5S,6R)-4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxyheptanoate?
The InChIKey is ZGCVXINXGQLNFK-PUFIMZNGSA-L. 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)/p-2/t3-,5-,6+/m1/s1.
What are the key properties of (4R,5S,6R)-4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxyheptanoate?
(4R,5S,6R)-4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxyheptanoate has a molecular weight of 285.15 g/mol, XLogP of -6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxyheptanoate is sourced from PubChem (CID 90657836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).