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

C16H20N2O10 — CID 177270387

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

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 177270387) has the molecular formula C16H20N2O10 and a molecular weight of 400.34 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 177270387
• Molecular Formula: C16H20N2O10
• Molecular Weight: 400.34 g/mol
• Exact Mass: 400.11
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
• SMILES: COc1cn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H20N2O10/c1-7(19)25-6-11-12(26-8(2)20)13(27-9(3)21)15(28-11)18-5-10(24-4)14(22)17-16(18)23/h5,11-13,15H,6H2,1-4H3,(H,17,22,23)/t11-,12-,13-,15-/m1/s1
• InChIKey: VBPHCXASQNAERM-RGCMKSIDSA-N
• XLogP: -1.13
• TPSA: 152.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.34
LogP ≤ 5	-1.13
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)-3,4-diacetyloxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 177270387) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is COc1cn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[nH]c1=O.

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

The InChIKey is VBPHCXASQNAERM-RGCMKSIDSA-N. The full InChI is InChI=1S/C16H20N2O10/c1-7(19)25-6-11-12(26-8(2)20)13(27-9(3)21)15(28-11)18-5-10(24-4)14(22)17-16(18)23/h5,11-13,15H,6H2,1-4H3,(H,17,22,23)/t11-,12-,13-,15-/m1/s1.

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

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 400.34 g/mol, XLogP of -1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 177270387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).