[(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C35H31N3O6S — CID 5274170

About [(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 5274170) has the molecular formula C35H31N3O6S and a molecular weight of 621.72 g/mol. Its IUPAC name is [(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

• Compound Name: [(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• PubChem CID: 5274170
• Molecular Formula: C35H31N3O6S
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.19
• IUPAC Name: [(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)OC[C@H]2O[C@H](n3cc(-c4ccc(-c5ccccc5)s4)c(N)nc3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C35H31N3O6S/c1-21-8-12-24(13-9-21)33(39)42-20-28-27(44-34(40)25-14-10-22(2)11-15-25)18-31(43-28)38-19-26(32(36)37-35(38)41)30-17-16-29(45-30)23-6-4-3-5-7-23/h3-17,19,27-28,31H,18,20H2,1-2H3,(H2,36,37,41)/t27-,28+,31-/m0/s1
• InChIKey: MUCNYQJBNZLIKI-QXIHQKPUSA-N
• XLogP: 6.21
• TPSA: 122.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The IUPAC name of [(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 5274170) is [(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

What is the SMILES notation for [(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The canonical SMILES for [(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@H](n3cc(-c4ccc(-c5ccccc5)s4)c(N)nc3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of [(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The InChIKey is MUCNYQJBNZLIKI-QXIHQKPUSA-N. The full InChI is InChI=1S/C35H31N3O6S/c1-21-8-12-24(13-9-21)33(39)42-20-28-27(44-34(40)25-14-10-22(2)11-15-25)18-31(43-28)38-19-26(32(36)37-35(38)41)30-17-16-29(45-30)23-6-4-3-5-7-23/h3-17,19,27-28,31H,18,20H2,1-2H3,(H2,36,37,41)/t27-,28+,31-/m0/s1.

What are the key properties of [(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

[(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 621.72 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 5274170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).