[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

C16H20N2O9 — CID 134928391

About [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 134928391) has the molecular formula C16H20N2O9 and a molecular weight of 384.34 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 134928391
• Molecular Formula: C16H20N2O9
• Molecular Weight: 384.34 g/mol
• Exact Mass: 384.12
• IUPAC Name: [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
• SMILES: COc1ccn([C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1
• InChI: InChI=1S/C16H20N2O9/c1-8(19)24-7-11-13(25-9(2)20)14(26-10(3)21)15(27-11)18-6-5-12(23-4)17-16(18)22/h5-6,11,13-15H,7H2,1-4H3/t11-,13-,14-,15-/m0/s1
• InChIKey: RBVQAYFIOIWCJJ-MXAVVETBSA-N
• XLogP: -0.42
• TPSA: 132.25 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.34
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	0
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 [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 134928391) is [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is COc1ccn([C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1.

What is the InChIKey of [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?

The InChIKey is RBVQAYFIOIWCJJ-MXAVVETBSA-N. The full InChI is InChI=1S/C16H20N2O9/c1-8(19)24-7-11-13(25-9(2)20)14(26-10(3)21)15(27-11)18-6-5-12(23-4)17-16(18)22/h5-6,11,13-15H,7H2,1-4H3/t11-,13-,14-,15-/m0/s1.

What are the key properties of [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?

[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 384.34 g/mol, XLogP of -0.42, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 134928391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).