[2-(1,2-dihydroxyethyl)-5-oxo-4-(2-oxopropanoyloxy)-2H-furan-3-yl]oxyazanium

C9H12NO8+ — CID 148577016

IUPAC[2-(1,2-dihydroxyethyl)-5-oxo-4-(2-oxopropanoyloxy)-2H-furan-3-yl]oxyazanium
SMILESCC(=O)C(=O)OC1=C(O[NH3+])C(C(O)CO)OC1=O
InChIInChI=1S/C9H12NO8/c1-3(12)8(14)17-7-6(18-10)5(4(13)2-11)16-9(7)15/h4-5,11,13H,2H2,1,10H3/q+1
InChIKeyMXZPKQSCUYFGSP-UHFFFAOYSA-N
MW262.19 g/mol
LogP-3.22
Rot. Bonds5

About [2-(1,2-dihydroxyethyl)-5-oxo-4-(2-oxopropanoyloxy)-2H-furan-3-yl]oxyazanium

[2-(1,2-dihydroxyethyl)-5-oxo-4-(2-oxopropanoyloxy)-2H-furan-3-yl]oxyazanium (PubChem CID 148577016) has the molecular formula C9H12NO8+ and a molecular weight of 262.19 g/mol. Its IUPAC name is [2-(1,2-dihydroxyethyl)-5-oxo-4-(2-oxopropanoyloxy)-2H-furan-3-yl]oxyazanium.

Molecular Properties

Compound Name[2-(1,2-dihydroxyethyl)-5-oxo-4-(2-oxopropanoyloxy)-2H-furan-3-yl]oxyazanium
PubChem CID148577016
Molecular FormulaC9H12NO8+
Molecular Weight262.19 g/mol
Exact Mass262.06
IUPAC Name[2-(1,2-dihydroxyethyl)-5-oxo-4-(2-oxopropanoyloxy)-2H-furan-3-yl]oxyazanium
SMILESCC(=O)C(=O)OC1=C(O[NH3+])C(C(O)CO)OC1=O
InChIInChI=1S/C9H12NO8/c1-3(12)8(14)17-7-6(18-10)5(4(13)2-11)16-9(7)15/h4-5,11,13H,2H2,1,10H3/q+1
InChIKeyMXZPKQSCUYFGSP-UHFFFAOYSA-N
XLogP-3.22
TPSA147.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 5-3.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1,2-dihydroxyethyl)-5-oxo-4-(2-oxopropanoyloxy)-2H-furan-3-yl]oxyazanium?
The IUPAC name of [2-(1,2-dihydroxyethyl)-5-oxo-4-(2-oxopropanoyloxy)-2H-furan-3-yl]oxyazanium (CID 148577016) is [2-(1,2-dihydroxyethyl)-5-oxo-4-(2-oxopropanoyloxy)-2H-furan-3-yl]oxyazanium.
What is the SMILES notation for [2-(1,2-dihydroxyethyl)-5-oxo-4-(2-oxopropanoyloxy)-2H-furan-3-yl]oxyazanium?
The canonical SMILES for [2-(1,2-dihydroxyethyl)-5-oxo-4-(2-oxopropanoyloxy)-2H-furan-3-yl]oxyazanium is CC(=O)C(=O)OC1=C(O[NH3+])C(C(O)CO)OC1=O.
What is the InChIKey of [2-(1,2-dihydroxyethyl)-5-oxo-4-(2-oxopropanoyloxy)-2H-furan-3-yl]oxyazanium?
The InChIKey is MXZPKQSCUYFGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO8/c1-3(12)8(14)17-7-6(18-10)5(4(13)2-11)16-9(7)15/h4-5,11,13H,2H2,1,10H3/q+1.
What are the key properties of [2-(1,2-dihydroxyethyl)-5-oxo-4-(2-oxopropanoyloxy)-2H-furan-3-yl]oxyazanium?
[2-(1,2-dihydroxyethyl)-5-oxo-4-(2-oxopropanoyloxy)-2H-furan-3-yl]oxyazanium has a molecular weight of 262.19 g/mol, XLogP of -3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-dihydroxyethyl)-5-oxo-4-(2-oxopropanoyloxy)-2H-furan-3-yl]oxyazanium is sourced from PubChem (CID 148577016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).