[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

C30H25N3O8 — CID 59837284

About [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 59837284) has the molecular formula C30H25N3O8 and a molecular weight of 555.54 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
• PubChem CID: 59837284
• Molecular Formula: C30H25N3O8
• Molecular Weight: 555.54 g/mol
• Exact Mass: 555.16
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
• SMILES: Nc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)n1
• InChI: InChI=1S/C30H25N3O8/c31-23-16-17-33(30(37)32-23)26-25(41-29(36)21-14-8-3-9-15-21)24(40-28(35)20-12-6-2-7-13-20)22(39-26)18-38-27(34)19-10-4-1-5-11-19/h1-17,22,24-26H,18H2,(H2,31,32,37)/t22-,24+,25?,26-/m1/s1
• InChIKey: LNTGQFREGXHRAN-PUGRMHPZSA-N
• XLogP: 3.03
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.54
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (CID 59837284) is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is Nc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)n1.

What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?

The InChIKey is LNTGQFREGXHRAN-PUGRMHPZSA-N. The full InChI is InChI=1S/C30H25N3O8/c31-23-16-17-33(30(37)32-23)26-25(41-29(36)21-14-8-3-9-15-21)24(40-28(35)20-12-6-2-7-13-20)22(39-26)18-38-27(34)19-10-4-1-5-11-19/h1-17,22,24-26H,18H2,(H2,31,32,37)/t22-,24+,25?,26-/m1/s1.

What are the key properties of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 555.54 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 59837284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).