4-amino-1-[(2R,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one

C10H11Cl2F3N3O6P — CID 129128492

About 4-amino-1-[(2R,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one

4-amino-1-[(2R,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one (PubChem CID 129128492) has the molecular formula C10H11Cl2F3N3O6P and a molecular weight of 428.09 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
• PubChem CID: 129128492
• Molecular Formula: C10H11Cl2F3N3O6P
• Molecular Weight: 428.09 g/mol
• Exact Mass: 426.97
• IUPAC Name: 4-amino-1-[(2R,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
• SMILES: Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(Cl)Cl)[C@H](O)[C@@H]2O)cc1C(F)(F)F
• InChI: InChI=1S/C10H11Cl2F3N3O6P/c11-25(12,22)23-2-4-5(19)6(20)8(24-4)18-1-3(10(13,14)15)7(16)17-9(18)21/h1,4-6,8,19-20H,2H2,(H2,16,17,21)/t4-,5+,6+,8-/m1/s1
• InChIKey: BNFQNUORBOQDQO-FZGKIIIMSA-N
• XLogP: 1.07
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.09
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one (CID 129128492) is 4-amino-1-[(2R,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one is Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(Cl)Cl)[C@H](O)[C@@H]2O)cc1C(F)(F)F.

What is the InChIKey of 4-amino-1-[(2R,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one?

The InChIKey is BNFQNUORBOQDQO-FZGKIIIMSA-N. The full InChI is InChI=1S/C10H11Cl2F3N3O6P/c11-25(12,22)23-2-4-5(19)6(20)8(24-4)18-1-3(10(13,14)15)7(16)17-9(18)21/h1,4-6,8,19-20H,2H2,(H2,16,17,21)/t4-,5+,6+,8-/m1/s1.

What are the key properties of 4-amino-1-[(2R,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one?

4-amino-1-[(2R,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one has a molecular weight of 428.09 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one is sourced from PubChem (CID 129128492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).