methyl 3-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanoate

C14H18N2O9 — CID 172745372

About methyl 3-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanoate

methyl 3-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanoate (PubChem CID 172745372) has the molecular formula C14H18N2O9 and a molecular weight of 358.30 g/mol. Its IUPAC name is methyl 3-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanoate.

Molecular Properties

• Compound Name: methyl 3-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanoate
• PubChem CID: 172745372
• Molecular Formula: C14H18N2O9
• Molecular Weight: 358.30 g/mol
• Exact Mass: 358.10
• IUPAC Name: methyl 3-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanoate
• SMILES: COC(=O)C(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H18N2O9/c1-23-10-9(19)8(5-17)25-12(10)16-4-6(11(20)15-14(16)22)3-7(18)13(21)24-2/h4,8-10,12,17,19H,3,5H2,1-2H3,(H,15,20,22)/t8-,9-,10-,12-/m1/s1
• InChIKey: JQNMLOPXVIJHDH-DNRKLUKYSA-N
• XLogP: -2.91
• TPSA: 157.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.30
LogP ≤ 5	-2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanoate?

The IUPAC name of methyl 3-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanoate (CID 172745372) is methyl 3-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanoate.

What is the SMILES notation for methyl 3-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanoate?

The canonical SMILES for methyl 3-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanoate is COC(=O)C(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC)c(=O)[nH]c1=O.

What is the InChIKey of methyl 3-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanoate?

The InChIKey is JQNMLOPXVIJHDH-DNRKLUKYSA-N. The full InChI is InChI=1S/C14H18N2O9/c1-23-10-9(19)8(5-17)25-12(10)16-4-6(11(20)15-14(16)22)3-7(18)13(21)24-2/h4,8-10,12,17,19H,3,5H2,1-2H3,(H,15,20,22)/t8-,9-,10-,12-/m1/s1.

What are the key properties of methyl 3-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanoate?

methyl 3-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanoate has a molecular weight of 358.30 g/mol, XLogP of -2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanoate is sourced from PubChem (CID 172745372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).