2-azaniumyl-4,5-dihydroxy-6-oxo-7-phosphonatooxyheptanoate

C7H12NO9P-2 — CID 46878474

IUPAC2-azaniumyl-4,5-dihydroxy-6-oxo-7-phosphonatooxyheptanoate
SMILES[NH3+]C(CC(O)C(O)C(=O)COP(=O)([O-])[O-])C(=O)[O-]
InChIInChI=1S/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2
InChIKeyOABFYXXSGQYCAM-UHFFFAOYSA-L
MW285.15 g/mol
LogP-6.13
Rot. Bonds8

About 2-azaniumyl-4,5-dihydroxy-6-oxo-7-phosphonatooxyheptanoate

2-azaniumyl-4,5-dihydroxy-6-oxo-7-phosphonatooxyheptanoate (PubChem CID 46878474) has the molecular formula C7H12NO9P-2 and a molecular weight of 285.15 g/mol. Its IUPAC name is 2-azaniumyl-4,5-dihydroxy-6-oxo-7-phosphonatooxyheptanoate.

Molecular Properties

Compound Name2-azaniumyl-4,5-dihydroxy-6-oxo-7-phosphonatooxyheptanoate
PubChem CID46878474
Molecular FormulaC7H12NO9P-2
Molecular Weight285.15 g/mol
Exact Mass285.03
IUPAC Name2-azaniumyl-4,5-dihydroxy-6-oxo-7-phosphonatooxyheptanoate
SMILES[NH3+]C(CC(O)C(O)C(=O)COP(=O)([O-])[O-])C(=O)[O-]
InChIInChI=1S/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2
InChIKeyOABFYXXSGQYCAM-UHFFFAOYSA-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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S,4R,5S)-2-ammonio-4,5-dihydroxy-6-oxoheptanoate
CID 46878461
2-amino-2-deoxy-D-gluconate 6-phosphate
CID 71728451
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid
CID 25137912
AminoDAHP
CID 90657836
3-Deoxy-2-octulopyranosonate 7-(2-aminoethyl phosphate)
CID 195626
(2R,3R,4R,5R)-2-Amino-3,4,5,6-tetrahydroxyhexanoic phosphoric anhydride
CID 152907
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic phosphoric anhydride
CID 18638625
[(2R,3S,4S)-4-amino-2,3,6-trihydroxy-5-oxohexyl] dihydrogen phosphate
CID 87352032
3,4-dideoxy-4-amino-D-arabino-heptulosonic acid 7-phosphate
CID 129823212
4-Amino-5,6-dihydroxy-2-oxo-7-phosphonooxyheptanoic acid
CID 11953996
2-Amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid
CID 44140568
(4R,5S,6R)-4-amino-5,6-dihydroxy-2-oxo-7-phosphonooxy-heptanoic acid
CID 56928076

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-4,5-dihydroxy-6-oxo-7-phosphonatooxyheptanoate?
The IUPAC name of 2-azaniumyl-4,5-dihydroxy-6-oxo-7-phosphonatooxyheptanoate (CID 46878474) is 2-azaniumyl-4,5-dihydroxy-6-oxo-7-phosphonatooxyheptanoate.
What is the SMILES notation for 2-azaniumyl-4,5-dihydroxy-6-oxo-7-phosphonatooxyheptanoate?
The canonical SMILES for 2-azaniumyl-4,5-dihydroxy-6-oxo-7-phosphonatooxyheptanoate is [NH3+]C(CC(O)C(O)C(=O)COP(=O)([O-])[O-])C(=O)[O-].
What is the InChIKey of 2-azaniumyl-4,5-dihydroxy-6-oxo-7-phosphonatooxyheptanoate?
The InChIKey is OABFYXXSGQYCAM-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2.
What are the key properties of 2-azaniumyl-4,5-dihydroxy-6-oxo-7-phosphonatooxyheptanoate?
2-azaniumyl-4,5-dihydroxy-6-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 2-azaniumyl-4,5-dihydroxy-6-oxo-7-phosphonatooxyheptanoate is sourced from PubChem (CID 46878474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).