[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate

C31H27N3O8 — CID 15612713

About [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate (PubChem CID 15612713) has the molecular formula C31H27N3O8 and a molecular weight of 569.57 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate
• PubChem CID: 15612713
• Molecular Formula: C31H27N3O8
• Molecular Weight: 569.57 g/mol
• Exact Mass: 569.18
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate
• SMILES: C[C@@H](OC(=O)c1ccccc1)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C31H27N3O8/c1-19(39-28(35)20-11-5-2-6-12-20)24-25(41-29(36)21-13-7-3-8-14-21)26(42-30(37)22-15-9-4-10-16-22)27(40-24)34-18-17-23(32)33-31(34)38/h2-19,24-27H,1H3,(H2,32,33,38)/t19-,24-,25-,26-,27-/m1/s1
• InChIKey: NOBUEOIWVVIBQN-BOMJQTHASA-N
• XLogP: 3.42
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.57
LogP ≤ 5	3.42
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,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate (CID 15612713) is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate is C[C@@H](OC(=O)c1ccccc1)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate?

The InChIKey is NOBUEOIWVVIBQN-BOMJQTHASA-N. The full InChI is InChI=1S/C31H27N3O8/c1-19(39-28(35)20-11-5-2-6-12-20)24-25(41-29(36)21-13-7-3-8-14-21)26(42-30(37)22-15-9-4-10-16-22)27(40-24)34-18-17-23(32)33-31(34)38/h2-19,24-27H,1H3,(H2,32,33,38)/t19-,24-,25-,26-,27-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate?

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate has a molecular weight of 569.57 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate is sourced from PubChem (CID 15612713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).