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

C23H26N6O8 — CID 158926342

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

[(2R,3R,4R,5R)-4-acetyloxy-3-methoxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate (PubChem CID 158926342) has the molecular formula C23H26N6O8 and a molecular weight of 514.50 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-3-methoxy-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,4R,5R)-4-acetyloxy-3-methoxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate
• PubChem CID: 158926342
• Molecular Formula: C23H26N6O8
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.18
• IUPAC Name: [(2R,3R,4R,5R)-4-acetyloxy-3-methoxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate
• SMILES: CO[C@H]1[C@@H](OC(C)=O)[C@H](n2nnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O[C@@H]1COC(=O)c1ccccc1
• InChI: InChI=1S/C23H26N6O8/c1-11(2)19(31)25-23-24-18-15(20(32)26-23)27-28-29(18)21-17(36-12(3)30)16(34-4)14(37-21)10-35-22(33)13-8-6-5-7-9-13/h5-9,11,14,16-17,21H,10H2,1-4H3,(H2,24,25,26,31,32)/t14-,16-,17-,21-/m1/s1
• InChIKey: JIMKLWMDCTYETR-VGKBRBPRSA-N
• XLogP: 0.81
• TPSA: 176.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-3-methoxy-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,4R,5R)-4-acetyloxy-3-methoxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate (CID 158926342) is [(2R,3R,4R,5R)-4-acetyloxy-3-methoxy-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,4R,5R)-4-acetyloxy-3-methoxy-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,4R,5R)-4-acetyloxy-3-methoxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate is CO[C@H]1[C@@H](OC(C)=O)[C@H](n2nnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O[C@@H]1COC(=O)c1ccccc1.

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

The InChIKey is JIMKLWMDCTYETR-VGKBRBPRSA-N. The full InChI is InChI=1S/C23H26N6O8/c1-11(2)19(31)25-23-24-18-15(20(32)26-23)27-28-29(18)21-17(36-12(3)30)16(34-4)14(37-21)10-35-22(33)13-8-6-5-7-9-13/h5-9,11,14,16-17,21H,10H2,1-4H3,(H2,24,25,26,31,32)/t14-,16-,17-,21-/m1/s1.

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

[(2R,3R,4R,5R)-4-acetyloxy-3-methoxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 514.50 g/mol, XLogP of 0.81, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-acetyloxy-3-methoxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 158926342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).