[(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid

C9H13N2O6PS — CID 22798295

IUPAC[(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid
SMILESCC(=O)OCC1=C(P(=O)(O)O)N2C(=O)[C@@H](N)[C@@H]2SC1
InChIInChI=1S/C9H13N2O6PS/c1-4(12)17-2-5-3-19-9-6(10)7(13)11(9)8(5)18(14,15)16/h6,9H,2-3,10H2,1H3,(H2,14,15,16)/t6-,9+/m1/s1
InChIKeyNXSXUFWDWZARQN-MUWHJKNJSA-N
MW308.25 g/mol
LogP-0.82
Rot. Bonds3

About [(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid

[(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid (PubChem CID 22798295) has the molecular formula C9H13N2O6PS and a molecular weight of 308.25 g/mol. Its IUPAC name is [(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid
PubChem CID22798295
Molecular FormulaC9H13N2O6PS
Molecular Weight308.25 g/mol
Exact Mass308.02
IUPAC Name[(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid
SMILESCC(=O)OCC1=C(P(=O)(O)O)N2C(=O)[C@@H](N)[C@@H]2SC1
InChIInChI=1S/C9H13N2O6PS/c1-4(12)17-2-5-3-19-9-6(10)7(13)11(9)8(5)18(14,15)16/h6,9H,2-3,10H2,1H3,(H2,14,15,16)/t6-,9+/m1/s1
InChIKeyNXSXUFWDWZARQN-MUWHJKNJSA-N
XLogP-0.82
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid 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

(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl acetate
CID 22184286
acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 22797202
[(6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid
CID 70636373
(4-methoxyphenyl)methyl (6R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632917
(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 88783843
(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate
CID 173424976
(4-nitrophenyl)methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13038744
(6S)-7-amino-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54050680
(6R,7R)-7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70605941
[(6S,7S)-7-amino-2-(4-nitrophenoxy)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 54532180
[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 154409432
(6R)-7-amino-8-oxo-3-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425567

Frequently Asked Questions

What is the IUPAC name of [(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid?
The IUPAC name of [(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid (CID 22798295) is [(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid.
What is the SMILES notation for [(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid?
The canonical SMILES for [(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid is CC(=O)OCC1=C(P(=O)(O)O)N2C(=O)[C@@H](N)[C@@H]2SC1.
What is the InChIKey of [(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid?
The InChIKey is NXSXUFWDWZARQN-MUWHJKNJSA-N. The full InChI is InChI=1S/C9H13N2O6PS/c1-4(12)17-2-5-3-19-9-6(10)7(13)11(9)8(5)18(14,15)16/h6,9H,2-3,10H2,1H3,(H2,14,15,16)/t6-,9+/m1/s1.
What are the key properties of [(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid?
[(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid has a molecular weight of 308.25 g/mol, XLogP of -0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid is sourced from PubChem (CID 22798295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).