sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-8-oxo-7-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H12N9NaO4S4 — CID 139812615

About sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-8-oxo-7-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-8-oxo-7-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139812615) has the molecular formula C16H12N9NaO4S4 and a molecular weight of 545.59 g/mol. Its IUPAC name is sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-8-oxo-7-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-8-oxo-7-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139812615
• Molecular Formula: C16H12N9NaO4S4
• Molecular Weight: 545.59 g/mol
• Exact Mass: 544.98
• IUPAC Name: sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-8-oxo-7-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(SC2=C(C(=O)[O-])N3C(=O)C(NC(=O)CSc4nncs4)[C@H]3SC2)nc2[nH]ncc12.[Na+]
• InChI: InChI=1S/C16H13N9O4S4.Na/c17-10-5-1-18-23-11(5)22-15(21-10)33-6-2-30-13-8(12(27)25(13)9(6)14(28)29)20-7(26)3-31-16-24-19-4-32-16;/h1,4,8,13H,2-3H2,(H,20,26)(H,28,29)(H3,17,18,21,22,23);/q;+1/p-1/t8?,13-;/m1./s1
• InChIKey: PGCWJWWDJXRLNL-UWQFDMMHSA-M
• XLogP: -3.96
• TPSA: 195.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	-3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-8-oxo-7-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-8-oxo-7-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139812615) is sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-8-oxo-7-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-8-oxo-7-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-8-oxo-7-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(SC2=C(C(=O)[O-])N3C(=O)C(NC(=O)CSc4nncs4)[C@H]3SC2)nc2[nH]ncc12.[Na+].

What is the InChIKey of sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-8-oxo-7-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PGCWJWWDJXRLNL-UWQFDMMHSA-M. The full InChI is InChI=1S/C16H13N9O4S4.Na/c17-10-5-1-18-23-11(5)22-15(21-10)33-6-2-30-13-8(12(27)25(13)9(6)14(28)29)20-7(26)3-31-16-24-19-4-32-16;/h1,4,8,13H,2-3H2,(H,20,26)(H,28,29)(H3,17,18,21,22,23);/q;+1/p-1/t8?,13-;/m1./s1.

What are the key properties of sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-8-oxo-7-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-8-oxo-7-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 545.59 g/mol, XLogP of -3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-8-oxo-7-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139812615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).