7-amino-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H11N5O4S2 — CID 57264945

About 7-amino-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-amino-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57264945) has the molecular formula C11H11N5O4S2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 7-amino-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-amino-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57264945
• Molecular Formula: C11H11N5O4S2
• Molecular Weight: 341.37 g/mol
• Exact Mass: 341.03
• IUPAC Name: 7-amino-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(SC2=C(C(=O)O)N3C(=O)C(N)C3SC2)cc(=O)[nH]1
• InChI: InChI=1S/C11H11N5O4S2/c12-6-8(18)16-7(10(19)20)3(2-21-9(6)16)22-5-1-4(17)14-11(13)15-5/h1,6,9H,2,12H2,(H,19,20)(H3,13,14,15,17)
• InChIKey: PZMQNQGOWVCWJR-UHFFFAOYSA-N
• XLogP: -1.02
• TPSA: 155.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.37
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-amino-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57264945) is 7-amino-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-amino-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-amino-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(SC2=C(C(=O)O)N3C(=O)C(N)C3SC2)cc(=O)[nH]1.

What is the InChIKey of 7-amino-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PZMQNQGOWVCWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4S2/c12-6-8(18)16-7(10(19)20)3(2-21-9(6)16)22-5-1-4(17)14-11(13)15-5/h1,6,9H,2,12H2,(H,19,20)(H3,13,14,15,17).

What are the key properties of 7-amino-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-amino-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of -1.02, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57264945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).