(6R,7R)-7-amino-8-oxo-3-[[1-(phosphonomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R,7R)-7-amino-8-oxo-3-[[1-(phosphonomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-8-oxo-3-[[1-(phosphonomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70587309) has the molecular formula C10H13N6O6PS2 and a molecular weight of 408.36 g/mol. Its IUPAC name is (6R,7R)-7-amino-8-oxo-3-[[1-(phosphonomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7R)-7-amino-8-oxo-3-[[1-(phosphonomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	70587309
Molecular Formula	C10H13N6O6PS2
Molecular Weight	408.36 g/mol
Exact Mass	408.01
IUPAC Name	(6R,7R)-7-amino-8-oxo-3-[[1-(phosphonomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CP(=O)(O)O)CS[C@H]12
InChI	InChI=1S/C10H13N6O6PS2/c11-5-7(17)16-6(9(18)19)4(1-24-8(5)16)2-25-10-12-13-14-15(10)3-23(20,21)22/h5,8H,1-3,11H2,(H,18,19)(H2,20,21,22)/t5-,8-/m1/s1
InChIKey	IGCCDKNVKLRMCL-SVGQVSJJSA-N
XLogP	-1.52
TPSA	184.76 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.36
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-8-oxo-3-[[1-(phosphonomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-amino-8-oxo-3-[[1-(phosphonomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70587309) is (6R,7R)-7-amino-8-oxo-3-[[1-(phosphonomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-amino-8-oxo-3-[[1-(phosphonomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-amino-8-oxo-3-[[1-(phosphonomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CP(=O)(O)O)CS[C@H]12.

What is the InChIKey of (6R,7R)-7-amino-8-oxo-3-[[1-(phosphonomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IGCCDKNVKLRMCL-SVGQVSJJSA-N. The full InChI is InChI=1S/C10H13N6O6PS2/c11-5-7(17)16-6(9(18)19)4(1-24-8(5)16)2-25-10-12-13-14-15(10)3-23(20,21)22/h5,8H,1-3,11H2,(H,18,19)(H2,20,21,22)/t5-,8-/m1/s1.

What are the key properties of (6R,7R)-7-amino-8-oxo-3-[[1-(phosphonomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-amino-8-oxo-3-[[1-(phosphonomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 408.36 g/mol, XLogP of -1.52, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-8-oxo-3-[[1-(phosphonomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70587309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).