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

C19H17N5O4S2 — CID 139756660

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

(6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139756660) has the molecular formula C19H17N5O4S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139756660
• Molecular Formula: C19H17N5O4S2
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.07
• IUPAC Name: (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1ccnc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4)[C@H]3SC2)n1
• InChI: InChI=1S/C19H17N5O4S2/c20-12-6-7-21-19(22-12)30-11-9-29-17-14(16(26)24(17)15(11)18(27)28)23-13(25)8-10-4-2-1-3-5-10/h1-7,14,17H,8-9H2,(H,23,25)(H,27,28)(H2,20,21,22)/t14?,17-/m1/s1
• InChIKey: BWRWLWRLAZVFSB-FBMWCMRBSA-N
• XLogP: 1.09
• TPSA: 138.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139756660) is (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1ccnc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4)[C@H]3SC2)n1.

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

The InChIKey is BWRWLWRLAZVFSB-FBMWCMRBSA-N. The full InChI is InChI=1S/C19H17N5O4S2/c20-12-6-7-21-19(22-12)30-11-9-29-17-14(16(26)24(17)15(11)18(27)28)23-13(25)8-10-4-2-1-3-5-10/h1-7,14,17H,8-9H2,(H,23,25)(H,27,28)(H2,20,21,22)/t14?,17-/m1/s1.

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

(6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 443.51 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139756660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).