diethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate

C16H22N2O8 — CID 100986214

About diethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate

diethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate (PubChem CID 100986214) has the molecular formula C16H22N2O8 and a molecular weight of 370.36 g/mol. Its IUPAC name is diethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate
• PubChem CID: 100986214
• Molecular Formula: C16H22N2O8
• Molecular Weight: 370.36 g/mol
• Exact Mass: 370.14
• IUPAC Name: diethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate
• SMILES: CCOC(=O)C(C(=O)OCC)=C1C=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1
• InChI: InChI=1S/C16H22N2O8/c1-3-24-14(21)13(15(22)25-4-2)9-5-6-18(16(23)17-9)12-7-10(20)11(8-19)26-12/h5-6,10-12,19-20H,3-4,7-8H2,1-2H3,(H,17,23)/t10-,11+,12+/m0/s1
• InChIKey: UVJNVMJDVDKHHG-QJPTWQEYSA-N
• XLogP: -0.63
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.36
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate?

The IUPAC name of diethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate (CID 100986214) is diethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate.

What is the SMILES notation for diethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate?

The canonical SMILES for diethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C1C=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1.

What is the InChIKey of diethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate?

The InChIKey is UVJNVMJDVDKHHG-QJPTWQEYSA-N. The full InChI is InChI=1S/C16H22N2O8/c1-3-24-14(21)13(15(22)25-4-2)9-5-6-18(16(23)17-9)12-7-10(20)11(8-19)26-12/h5-6,10-12,19-20H,3-4,7-8H2,1-2H3,(H,17,23)/t10-,11+,12+/m0/s1.

What are the key properties of diethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate?

diethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate has a molecular weight of 370.36 g/mol, XLogP of -0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate is sourced from PubChem (CID 100986214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).