[(2R,3R,4S,5R)-4-benzoyloxy-3-fluoro-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate

C27H25FN6O7 — CID 137102684

About [(2R,3R,4S,5R)-4-benzoyloxy-3-fluoro-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-4-benzoyloxy-3-fluoro-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate (PubChem CID 137102684) has the molecular formula C27H25FN6O7 and a molecular weight of 564.53 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-benzoyloxy-3-fluoro-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-4-benzoyloxy-3-fluoro-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate
• PubChem CID: 137102684
• Molecular Formula: C27H25FN6O7
• Molecular Weight: 564.53 g/mol
• Exact Mass: 564.18
• IUPAC Name: [(2R,3R,4S,5R)-4-benzoyloxy-3-fluoro-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate
• SMILES: CC(C)C(=O)Nc1nc2c(nnn2[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](F)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]1
• InChI: InChI=1S/C27H25FN6O7/c1-14(2)22(35)30-27-29-21-19(23(36)31-27)32-33-34(21)24-20(41-26(38)16-11-7-4-8-12-16)18(28)17(40-24)13-39-25(37)15-9-5-3-6-10-15/h3-12,14,17-18,20,24H,13H2,1-2H3,(H2,29,30,31,35,36)/t17-,18-,20-,24-/m1/s1
• InChIKey: PNEISXBKVKKUOJ-YLHGCELOSA-N
• XLogP: 2.43
• TPSA: 167.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.53
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-benzoyloxy-3-fluoro-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R)-4-benzoyloxy-3-fluoro-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate (CID 137102684) is [(2R,3R,4S,5R)-4-benzoyloxy-3-fluoro-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R)-4-benzoyloxy-3-fluoro-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R)-4-benzoyloxy-3-fluoro-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate is CC(C)C(=O)Nc1nc2c(nnn2[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](F)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]1.

What is the InChIKey of [(2R,3R,4S,5R)-4-benzoyloxy-3-fluoro-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate?

The InChIKey is PNEISXBKVKKUOJ-YLHGCELOSA-N. The full InChI is InChI=1S/C27H25FN6O7/c1-14(2)22(35)30-27-29-21-19(23(36)31-27)32-33-34(21)24-20(41-26(38)16-11-7-4-8-12-16)18(28)17(40-24)13-39-25(37)15-9-5-3-6-10-15/h3-12,14,17-18,20,24H,13H2,1-2H3,(H2,29,30,31,35,36)/t17-,18-,20-,24-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-4-benzoyloxy-3-fluoro-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate?

[(2R,3R,4S,5R)-4-benzoyloxy-3-fluoro-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 564.53 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-4-benzoyloxy-3-fluoro-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 137102684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).