sodium (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H20N7NaO5S2 — CID 69468694

About sodium (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 69468694) has the molecular formula C22H20N7NaO5S2 and a molecular weight of 549.57 g/mol. Its IUPAC name is sodium (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 69468694
• Molecular Formula: C22H20N7NaO5S2
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.09
• IUPAC Name: sodium (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(CSc1ncnc2[nH]ncc12)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C3\CCN(C4CC4)C3=O)CS[C@H]12.[Na+]
• InChI: InChI=1S/C22H21N7O5S2.Na/c30-14(8-35-18-13-6-25-27-17(13)23-9-24-18)26-15-20(32)29-16(22(33)34)11(7-36-21(15)29)5-10-3-4-28(19(10)31)12-1-2-12;/h5-6,9,12,15,21H,1-4,7-8H2,(H,26,30)(H,33,34)(H,23,24,25,27);/q;+1/p-1/b10-5+;/t15-,21-;/m1./s1
• InChIKey: JOMWROJFZKOFPZ-MMKNZJNUSA-M
• XLogP: -3.83
• TPSA: 164.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	-3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of sodium (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 69468694) is sodium (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for sodium (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(CSc1ncnc2[nH]ncc12)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C3\CCN(C4CC4)C3=O)CS[C@H]12.[Na+].

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

The InChIKey is JOMWROJFZKOFPZ-MMKNZJNUSA-M. The full InChI is InChI=1S/C22H21N7O5S2.Na/c30-14(8-35-18-13-6-25-27-17(13)23-9-24-18)26-15-20(32)29-16(22(33)34)11(7-36-21(15)29)5-10-3-4-28(19(10)31)12-1-2-12;/h5-6,9,12,15,21H,1-4,7-8H2,(H,26,30)(H,33,34)(H,23,24,25,27);/q;+1/p-1/b10-5+;/t15-,21-;/m1./s1.

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

sodium (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 549.57 g/mol, XLogP of -3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 69468694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).