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

C34H27N7O6S2 — CID 139756713

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

benzhydryl (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139756713) has the molecular formula C34H27N7O6S2 and a molecular weight of 693.77 g/mol. Its IUPAC name is benzhydryl (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139756713
• Molecular Formula: C34H27N7O6S2
• Molecular Weight: 693.77 g/mol
• Exact Mass: 693.15
• IUPAC Name: benzhydryl (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(SC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)[C@H](OC=O)c4ccccc4)[C@H]3SC2)nc2[nH]ncc12
• InChI: InChI=1S/C34H27N7O6S2/c35-28-22-16-36-40-29(22)39-34(38-28)49-23-17-48-32-24(37-30(43)27(46-18-42)21-14-8-3-9-15-21)31(44)41(32)25(23)33(45)47-26(19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-16,18,24,26-27,32H,17H2,(H,37,43)(H3,35,36,38,39,40)/t24?,27-,32-/m1/s1
• InChIKey: LUGCGHHNANALQW-YOOWBVNCSA-N
• XLogP: 3.89
• TPSA: 182.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.77
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139756713) is benzhydryl (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(SC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)[C@H](OC=O)c4ccccc4)[C@H]3SC2)nc2[nH]ncc12.

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

The InChIKey is LUGCGHHNANALQW-YOOWBVNCSA-N. The full InChI is InChI=1S/C34H27N7O6S2/c35-28-22-16-36-40-29(22)39-34(38-28)49-23-17-48-32-24(37-30(43)27(46-18-42)21-14-8-3-9-15-21)31(44)41(32)25(23)33(45)47-26(19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-16,18,24,26-27,32H,17H2,(H,37,43)(H3,35,36,38,39,40)/t24?,27-,32-/m1/s1.

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

benzhydryl (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 693.77 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139756713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).