[5-[(2E)-2-ethylidene-4-oxopyrimidin-1-yl]-4-methoxy-2-[[4-(2-methylpropoxysulfonyl)triazol-1-yl]methyl]oxolan-3-yl] acetate

C20H29N5O8S — CID 177194999

About [5-[(2E)-2-ethylidene-4-oxopyrimidin-1-yl]-4-methoxy-2-[[4-(2-methylpropoxysulfonyl)triazol-1-yl]methyl]oxolan-3-yl] acetate

[5-[(2E)-2-ethylidene-4-oxopyrimidin-1-yl]-4-methoxy-2-[[4-(2-methylpropoxysulfonyl)triazol-1-yl]methyl]oxolan-3-yl] acetate (PubChem CID 177194999) has the molecular formula C20H29N5O8S and a molecular weight of 499.55 g/mol. Its IUPAC name is [5-[(2E)-2-ethylidene-4-oxopyrimidin-1-yl]-4-methoxy-2-[[4-(2-methylpropoxysulfonyl)triazol-1-yl]methyl]oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [5-[(2E)-2-ethylidene-4-oxopyrimidin-1-yl]-4-methoxy-2-[[4-(2-methylpropoxysulfonyl)triazol-1-yl]methyl]oxolan-3-yl] acetate
• PubChem CID: 177194999
• Molecular Formula: C20H29N5O8S
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.17
• IUPAC Name: [5-[(2E)-2-ethylidene-4-oxopyrimidin-1-yl]-4-methoxy-2-[[4-(2-methylpropoxysulfonyl)triazol-1-yl]methyl]oxolan-3-yl] acetate
• SMILES: C/C=C1\NC(=O)C=CN1C1OC(Cn2cc(S(=O)(=O)OCC(C)C)nn2)C(OC(C)=O)C1OC
• InChI: InChI=1S/C20H29N5O8S/c1-6-15-21-16(27)7-8-25(15)20-19(30-5)18(32-13(4)26)14(33-20)9-24-10-17(22-23-24)34(28,29)31-11-12(2)3/h6-8,10,12,14,18-20H,9,11H2,1-5H3,(H,21,27)/b15-6+
• InChIKey: VYVPRHCGBDBDFL-GIDUJCDVSA-N
• XLogP: 0.12
• TPSA: 151.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(2E)-2-ethylidene-4-oxopyrimidin-1-yl]-4-methoxy-2-[[4-(2-methylpropoxysulfonyl)triazol-1-yl]methyl]oxolan-3-yl] acetate?

The IUPAC name of [5-[(2E)-2-ethylidene-4-oxopyrimidin-1-yl]-4-methoxy-2-[[4-(2-methylpropoxysulfonyl)triazol-1-yl]methyl]oxolan-3-yl] acetate (CID 177194999) is [5-[(2E)-2-ethylidene-4-oxopyrimidin-1-yl]-4-methoxy-2-[[4-(2-methylpropoxysulfonyl)triazol-1-yl]methyl]oxolan-3-yl] acetate.

What is the SMILES notation for [5-[(2E)-2-ethylidene-4-oxopyrimidin-1-yl]-4-methoxy-2-[[4-(2-methylpropoxysulfonyl)triazol-1-yl]methyl]oxolan-3-yl] acetate?

The canonical SMILES for [5-[(2E)-2-ethylidene-4-oxopyrimidin-1-yl]-4-methoxy-2-[[4-(2-methylpropoxysulfonyl)triazol-1-yl]methyl]oxolan-3-yl] acetate is C/C=C1\NC(=O)C=CN1C1OC(Cn2cc(S(=O)(=O)OCC(C)C)nn2)C(OC(C)=O)C1OC.

What is the InChIKey of [5-[(2E)-2-ethylidene-4-oxopyrimidin-1-yl]-4-methoxy-2-[[4-(2-methylpropoxysulfonyl)triazol-1-yl]methyl]oxolan-3-yl] acetate?

The InChIKey is VYVPRHCGBDBDFL-GIDUJCDVSA-N. The full InChI is InChI=1S/C20H29N5O8S/c1-6-15-21-16(27)7-8-25(15)20-19(30-5)18(32-13(4)26)14(33-20)9-24-10-17(22-23-24)34(28,29)31-11-12(2)3/h6-8,10,12,14,18-20H,9,11H2,1-5H3,(H,21,27)/b15-6+.

What are the key properties of [5-[(2E)-2-ethylidene-4-oxopyrimidin-1-yl]-4-methoxy-2-[[4-(2-methylpropoxysulfonyl)triazol-1-yl]methyl]oxolan-3-yl] acetate?

[5-[(2E)-2-ethylidene-4-oxopyrimidin-1-yl]-4-methoxy-2-[[4-(2-methylpropoxysulfonyl)triazol-1-yl]methyl]oxolan-3-yl] acetate has a molecular weight of 499.55 g/mol, XLogP of 0.12, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2E)-2-ethylidene-4-oxopyrimidin-1-yl]-4-methoxy-2-[[4-(2-methylpropoxysulfonyl)triazol-1-yl]methyl]oxolan-3-yl] acetate is sourced from PubChem (CID 177194999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).