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

C7H11N2O4PS — CID 70636373

IUPAC[(6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid
SMILESCC1=C(P(=O)(O)O)N2C(=O)[C@H](N)[C@@H]2SC1
InChIInChI=1S/C7H11N2O4PS/c1-3-2-15-7-4(8)5(10)9(7)6(3)14(11,12)13/h4,7H,2,8H2,1H3,(H2,11,12,13)/t4-,7-/m0/s1
InChIKeyQCFCMQMLXAJGQJ-FFWSUHOLSA-N
MW250.22 g/mol
LogP-0.36
Rot. Bonds1

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

[(6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid (PubChem CID 70636373) has the molecular formula C7H11N2O4PS and a molecular weight of 250.22 g/mol. Its IUPAC name is [(6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid
PubChem CID70636373
Molecular FormulaC7H11N2O4PS
Molecular Weight250.22 g/mol
Exact Mass250.02
IUPAC Name[(6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid
SMILESCC1=C(P(=O)(O)O)N2C(=O)[C@H](N)[C@@H]2SC1
InChIInChI=1S/C7H11N2O4PS/c1-3-2-15-7-4(8)5(10)9(7)6(3)14(11,12)13/h4,7H,2,8H2,1H3,(H2,11,12,13)/t4-,7-/m0/s1
InChIKeyQCFCMQMLXAJGQJ-FFWSUHOLSA-N
XLogP-0.36
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid
CID 22798295
(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673
sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23721082
[(6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 67896700
trimethylsilyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10891470
tert-butyl (7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70089674
(6R,7R)-7-[[(6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 175675291
tert-butyl (6S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70476007
(6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131710307
(6R,7R)-7-amino-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70356598
7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12878820
(6R,7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6998927

Frequently Asked Questions

What is the IUPAC name of [(6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid?
The IUPAC name of [(6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid (CID 70636373) is [(6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid.
What is the SMILES notation for [(6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid?
The canonical SMILES for [(6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid is CC1=C(P(=O)(O)O)N2C(=O)[C@H](N)[C@@H]2SC1.
What is the InChIKey of [(6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid?
The InChIKey is QCFCMQMLXAJGQJ-FFWSUHOLSA-N. The full InChI is InChI=1S/C7H11N2O4PS/c1-3-2-15-7-4(8)5(10)9(7)6(3)14(11,12)13/h4,7H,2,8H2,1H3,(H2,11,12,13)/t4-,7-/m0/s1.
What are the key properties of [(6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid?
[(6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid has a molecular weight of 250.22 g/mol, XLogP of -0.36, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid is sourced from PubChem (CID 70636373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).