actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C11H11Ac2BrN2O5 — CID 59968636

About actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 59968636) has the molecular formula C11H11Ac2BrN2O5 and a molecular weight of 785.12 g/mol. Its IUPAC name is actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 59968636
• Molecular Formula: C11H11Ac2BrN2O5
• Molecular Weight: 785.12 g/mol
• Exact Mass: 784.04
• IUPAC Name: actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: C#C[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)C(Br)C1O.[Ac].[Ac]
• InChI: InChI=1S/C11H11BrN2O5.2Ac/c1-2-11(5-15)8(17)7(12)9(19-11)14-4-3-6(16)13-10(14)18;;/h1,3-4,7-9,15,17H,5H2,(H,13,16,18);;/t7?,8?,9-,11-;;/m1../s1
• InChIKey: QTQGGCMWAFTTPW-RZBLMZTFSA-N
• XLogP: -1.45
• TPSA: 104.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	785.12
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 59968636) is actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is C#C[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)C(Br)C1O.[Ac].[Ac].

What is the InChIKey of actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is QTQGGCMWAFTTPW-RZBLMZTFSA-N. The full InChI is InChI=1S/C11H11BrN2O5.2Ac/c1-2-11(5-15)8(17)7(12)9(19-11)14-4-3-6(16)13-10(14)18;;/h1,3-4,7-9,15,17H,5H2,(H,13,16,18);;/t7?,8?,9-,11-;;/m1../s1.

What are the key properties of actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 785.12 g/mol, XLogP of -1.45, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 59968636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).