[(R)-[2-[[(3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid

C32H36FN6O6PS — CID 169219418

About [(R)-[2-[[(3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid

[(R)-[2-[[(3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (PubChem CID 169219418) has the molecular formula C32H36FN6O6PS and a molecular weight of 682.72 g/mol. Its IUPAC name is [(R)-[2-[[(3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(R)-[2-[[(3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
• PubChem CID: 169219418
• Molecular Formula: C32H36FN6O6PS
• Molecular Weight: 682.72 g/mol
• Exact Mass: 682.21
• IUPAC Name: [(R)-[2-[[(3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
• SMILES: O=C(N[C@H]1C[C@@H]2C[C@@H]2CC2CC[C@@H](C(=O)N3CC(c4cncnc4N4CCC4)C3)N2C1=O)c1cc2cc([C@H](F)P(=O)(O)O)ccc2s1
• InChI: InChI=1S/C32H36FN6O6PS/c33-28(46(43,44)45)17-2-5-26-20(8-17)12-27(47-26)30(40)36-24-11-19-9-18(19)10-22-3-4-25(39(22)31(24)41)32(42)38-14-21(15-38)23-13-34-16-35-29(23)37-6-1-7-37/h2,5,8,12-13,16,18-19,21-22,24-25,28H,1,3-4,6-7,9-11,14-15H2,(H,36,40)(H2,43,44,45)/t18-,19+,22?,24+,25+,28-/m1/s1
• InChIKey: MWKLVTZWNDUWTJ-HZUHAFOKSA-N
• XLogP: 3.56
• TPSA: 156.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.72
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(R)-[2-[[(3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The IUPAC name of [(R)-[2-[[(3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (CID 169219418) is [(R)-[2-[[(3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid.

What is the SMILES notation for [(R)-[2-[[(3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The canonical SMILES for [(R)-[2-[[(3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid is O=C(N[C@H]1C[C@@H]2C[C@@H]2CC2CC[C@@H](C(=O)N3CC(c4cncnc4N4CCC4)C3)N2C1=O)c1cc2cc([C@H](F)P(=O)(O)O)ccc2s1.

What is the InChIKey of [(R)-[2-[[(3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The InChIKey is MWKLVTZWNDUWTJ-HZUHAFOKSA-N. The full InChI is InChI=1S/C32H36FN6O6PS/c33-28(46(43,44)45)17-2-5-26-20(8-17)12-27(47-26)30(40)36-24-11-19-9-18(19)10-22-3-4-25(39(22)31(24)41)32(42)38-14-21(15-38)23-13-34-16-35-29(23)37-6-1-7-37/h2,5,8,12-13,16,18-19,21-22,24-25,28H,1,3-4,6-7,9-11,14-15H2,(H,36,40)(H2,43,44,45)/t18-,19+,22?,24+,25+,28-/m1/s1.

What are the key properties of [(R)-[2-[[(3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

[(R)-[2-[[(3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid has a molecular weight of 682.72 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-[2-[[(3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid is sourced from PubChem (CID 169219418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).