1-[(2R,3R,4S,5R)-4-acetyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-5-bromo-4-(2,6-dihydroxyanilino)pyrimidin-2-one

C19H19BrFN3O8 — CID 66792886

About 1-[(2R,3R,4S,5R)-4-acetyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-5-bromo-4-(2,6-dihydroxyanilino)pyrimidin-2-one

1-[(2R,3R,4S,5R)-4-acetyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-5-bromo-4-(2,6-dihydroxyanilino)pyrimidin-2-one (PubChem CID 66792886) has the molecular formula C19H19BrFN3O8 and a molecular weight of 516.28 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-4-acetyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-5-bromo-4-(2,6-dihydroxyanilino)pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-4-acetyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-5-bromo-4-(2,6-dihydroxyanilino)pyrimidin-2-one
• PubChem CID: 66792886
• Molecular Formula: C19H19BrFN3O8
• Molecular Weight: 516.28 g/mol
• Exact Mass: 515.03
• IUPAC Name: 1-[(2R,3R,4S,5R)-4-acetyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-5-bromo-4-(2,6-dihydroxyanilino)pyrimidin-2-one
• SMILES: CC(=O)C(O)[C@H]1O[C@@H](n2cc(Br)c(Nc3c(O)cccc3O)nc2=O)[C@H](F)[C@@]1(O)C(C)=O
• InChI: InChI=1S/C19H19BrFN3O8/c1-7(25)13(29)15-19(31,8(2)26)14(21)17(32-15)24-6-9(20)16(23-18(24)30)22-12-10(27)4-3-5-11(12)28/h3-6,13-15,17,27-29,31H,1-2H3,(H,22,23,30)/t13?,14-,15+,17+,19-/m0/s1
• InChIKey: KTQZOVBPMKMEQL-AWVUHEIRSA-N
• XLogP: 0.67
• TPSA: 171.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.28
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-4-acetyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-5-bromo-4-(2,6-dihydroxyanilino)pyrimidin-2-one?

The IUPAC name of 1-[(2R,3R,4S,5R)-4-acetyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-5-bromo-4-(2,6-dihydroxyanilino)pyrimidin-2-one (CID 66792886) is 1-[(2R,3R,4S,5R)-4-acetyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-5-bromo-4-(2,6-dihydroxyanilino)pyrimidin-2-one.

What is the SMILES notation for 1-[(2R,3R,4S,5R)-4-acetyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-5-bromo-4-(2,6-dihydroxyanilino)pyrimidin-2-one?

The canonical SMILES for 1-[(2R,3R,4S,5R)-4-acetyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-5-bromo-4-(2,6-dihydroxyanilino)pyrimidin-2-one is CC(=O)C(O)[C@H]1O[C@@H](n2cc(Br)c(Nc3c(O)cccc3O)nc2=O)[C@H](F)[C@@]1(O)C(C)=O.

What is the InChIKey of 1-[(2R,3R,4S,5R)-4-acetyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-5-bromo-4-(2,6-dihydroxyanilino)pyrimidin-2-one?

The InChIKey is KTQZOVBPMKMEQL-AWVUHEIRSA-N. The full InChI is InChI=1S/C19H19BrFN3O8/c1-7(25)13(29)15-19(31,8(2)26)14(21)17(32-15)24-6-9(20)16(23-18(24)30)22-12-10(27)4-3-5-11(12)28/h3-6,13-15,17,27-29,31H,1-2H3,(H,22,23,30)/t13?,14-,15+,17+,19-/m0/s1.

What are the key properties of 1-[(2R,3R,4S,5R)-4-acetyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-5-bromo-4-(2,6-dihydroxyanilino)pyrimidin-2-one?

1-[(2R,3R,4S,5R)-4-acetyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-5-bromo-4-(2,6-dihydroxyanilino)pyrimidin-2-one has a molecular weight of 516.28 g/mol, XLogP of 0.67, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-4-acetyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-5-bromo-4-(2,6-dihydroxyanilino)pyrimidin-2-one is sourced from PubChem (CID 66792886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).