3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl 1,4-dimethylpiperazine-2-carboxylate

C19H26N4O7 — CID 59336579

About 3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl 1,4-dimethylpiperazine-2-carboxylate

3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl 1,4-dimethylpiperazine-2-carboxylate (PubChem CID 59336579) has the molecular formula C19H26N4O7 and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl 1,4-dimethylpiperazine-2-carboxylate.

Molecular Properties

• Compound Name: 3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl 1,4-dimethylpiperazine-2-carboxylate
• PubChem CID: 59336579
• Molecular Formula: C19H26N4O7
• Molecular Weight: 422.44 g/mol
• Exact Mass: 422.18
• IUPAC Name: 3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl 1,4-dimethylpiperazine-2-carboxylate
• SMILES: CN1CCN(C)C(C(=O)OCC#Cc2cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)C1
• InChI: InChI=1S/C19H26N4O7/c1-21-5-6-22(2)13(10-21)18(27)29-7-3-4-12-9-23(19(28)20-17(12)26)16-8-14(25)15(11-24)30-16/h9,13-16,24-25H,5-8,10-11H2,1-2H3,(H,20,26,28)/t13?,14-,15-,16-/m1/s1
• InChIKey: MXIOJXOPYSXDEV-VZMGZUMBSA-N
• XLogP: -2.68
• TPSA: 137.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.44
LogP ≤ 5	-2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl 1,4-dimethylpiperazine-2-carboxylate?

The IUPAC name of 3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl 1,4-dimethylpiperazine-2-carboxylate (CID 59336579) is 3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl 1,4-dimethylpiperazine-2-carboxylate.

What is the SMILES notation for 3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl 1,4-dimethylpiperazine-2-carboxylate?

The canonical SMILES for 3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl 1,4-dimethylpiperazine-2-carboxylate is CN1CCN(C)C(C(=O)OCC#Cc2cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)C1.

What is the InChIKey of 3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl 1,4-dimethylpiperazine-2-carboxylate?

The InChIKey is MXIOJXOPYSXDEV-VZMGZUMBSA-N. The full InChI is InChI=1S/C19H26N4O7/c1-21-5-6-22(2)13(10-21)18(27)29-7-3-4-12-9-23(19(28)20-17(12)26)16-8-14(25)15(11-24)30-16/h9,13-16,24-25H,5-8,10-11H2,1-2H3,(H,20,26,28)/t13?,14-,15-,16-/m1/s1.

What are the key properties of 3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl 1,4-dimethylpiperazine-2-carboxylate?

3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl 1,4-dimethylpiperazine-2-carboxylate has a molecular weight of 422.44 g/mol, XLogP of -2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl 1,4-dimethylpiperazine-2-carboxylate is sourced from PubChem (CID 59336579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).