(6R)-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H20Cl2N6O4S4 — CID 177477507

About (6R)-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 177477507) has the molecular formula C21H20Cl2N6O4S4 and a molecular weight of 619.60 g/mol. Its IUPAC name is (6R)-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 177477507
• Molecular Formula: C21H20Cl2N6O4S4
• Molecular Weight: 619.60 g/mol
• Exact Mass: 617.98
• IUPAC Name: (6R)-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1c(N)nc(SCSC2=C(C(=O)O)N3C(=O)C(NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)nc1N
• InChI: InChI=1S/C21H20Cl2N6O4S4/c1-8-16(24)27-21(28-17(8)25)37-7-36-12-5-35-19-14(18(31)29(19)15(12)20(32)33)26-13(30)6-34-11-4-9(22)2-3-10(11)23/h2-4,14,19H,5-7H2,1H3,(H,26,30)(H,32,33)(H4,24,25,27,28)/t14?,19-/m1/s1
• InChIKey: JAVFWQAVBQEJDY-JANGERMGSA-N
• XLogP: 3.53
• TPSA: 164.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.60
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 177477507) is (6R)-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1c(N)nc(SCSC2=C(C(=O)O)N3C(=O)C(NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)nc1N.

What is the InChIKey of (6R)-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JAVFWQAVBQEJDY-JANGERMGSA-N. The full InChI is InChI=1S/C21H20Cl2N6O4S4/c1-8-16(24)27-21(28-17(8)25)37-7-36-12-5-35-19-14(18(31)29(19)15(12)20(32)33)26-13(30)6-34-11-4-9(22)2-3-10(11)23/h2-4,14,19H,5-7H2,1H3,(H,26,30)(H,32,33)(H4,24,25,27,28)/t14?,19-/m1/s1.

What are the key properties of (6R)-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 619.60 g/mol, XLogP of 3.53, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 177477507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).