1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(1-hydroxy-2-oxopropyl)-3-methoxyoxolan-2-yl]-5-bromo-4-(2-hydroxyanilino)pyrimidin-2-one

C20H22BrN3O8 — CID 66792881

About 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(1-hydroxy-2-oxopropyl)-3-methoxyoxolan-2-yl]-5-bromo-4-(2-hydroxyanilino)pyrimidin-2-one

1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(1-hydroxy-2-oxopropyl)-3-methoxyoxolan-2-yl]-5-bromo-4-(2-hydroxyanilino)pyrimidin-2-one (PubChem CID 66792881) has the molecular formula C20H22BrN3O8 and a molecular weight of 512.31 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(1-hydroxy-2-oxopropyl)-3-methoxyoxolan-2-yl]-5-bromo-4-(2-hydroxyanilino)pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(1-hydroxy-2-oxopropyl)-3-methoxyoxolan-2-yl]-5-bromo-4-(2-hydroxyanilino)pyrimidin-2-one
• PubChem CID: 66792881
• Molecular Formula: C20H22BrN3O8
• Molecular Weight: 512.31 g/mol
• Exact Mass: 511.06
• IUPAC Name: 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(1-hydroxy-2-oxopropyl)-3-methoxyoxolan-2-yl]-5-bromo-4-(2-hydroxyanilino)pyrimidin-2-one
• SMILES: CO[C@H]1[C@H](n2cc(Br)c(Nc3ccccc3O)nc2=O)O[C@H](C(O)C(C)=O)[C@]1(O)C(C)=O
• InChI: InChI=1S/C20H22BrN3O8/c1-9(25)14(28)15-20(30,10(2)26)16(31-3)18(32-15)24-8-11(21)17(23-19(24)29)22-12-6-4-5-7-13(12)27/h4-8,14-16,18,27-28,30H,1-3H3,(H,22,23,29)/t14?,15-,16+,18-,20-/m1/s1
• InChIKey: CVRIIXJPZHRRML-CJKZEXQZSA-N
• XLogP: 0.64
• TPSA: 160.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.31
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	4
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,4R,5R)-4-acetyl-4-hydroxy-5-(1-hydroxy-2-oxopropyl)-3-methoxyoxolan-2-yl]-5-bromo-4-(2-hydroxyanilino)pyrimidin-2-one?

The IUPAC name of 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(1-hydroxy-2-oxopropyl)-3-methoxyoxolan-2-yl]-5-bromo-4-(2-hydroxyanilino)pyrimidin-2-one (CID 66792881) is 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(1-hydroxy-2-oxopropyl)-3-methoxyoxolan-2-yl]-5-bromo-4-(2-hydroxyanilino)pyrimidin-2-one.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(1-hydroxy-2-oxopropyl)-3-methoxyoxolan-2-yl]-5-bromo-4-(2-hydroxyanilino)pyrimidin-2-one?

The canonical SMILES for 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(1-hydroxy-2-oxopropyl)-3-methoxyoxolan-2-yl]-5-bromo-4-(2-hydroxyanilino)pyrimidin-2-one is CO[C@H]1[C@H](n2cc(Br)c(Nc3ccccc3O)nc2=O)O[C@H](C(O)C(C)=O)[C@]1(O)C(C)=O.

What is the InChIKey of 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(1-hydroxy-2-oxopropyl)-3-methoxyoxolan-2-yl]-5-bromo-4-(2-hydroxyanilino)pyrimidin-2-one?

The InChIKey is CVRIIXJPZHRRML-CJKZEXQZSA-N. The full InChI is InChI=1S/C20H22BrN3O8/c1-9(25)14(28)15-20(30,10(2)26)16(31-3)18(32-15)24-8-11(21)17(23-19(24)29)22-12-6-4-5-7-13(12)27/h4-8,14-16,18,27-28,30H,1-3H3,(H,22,23,29)/t14?,15-,16+,18-,20-/m1/s1.

What are the key properties of 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(1-hydroxy-2-oxopropyl)-3-methoxyoxolan-2-yl]-5-bromo-4-(2-hydroxyanilino)pyrimidin-2-one?

1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(1-hydroxy-2-oxopropyl)-3-methoxyoxolan-2-yl]-5-bromo-4-(2-hydroxyanilino)pyrimidin-2-one has a molecular weight of 512.31 g/mol, XLogP of 0.64, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(1-hydroxy-2-oxopropyl)-3-methoxyoxolan-2-yl]-5-bromo-4-(2-hydroxyanilino)pyrimidin-2-one is sourced from PubChem (CID 66792881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).