1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid

C9H13F2N2O9P — CID 146404049

About 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid

1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid (PubChem CID 146404049) has the molecular formula C9H13F2N2O9P and a molecular weight of 362.18 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid.

Molecular Properties

• Compound Name: 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
• PubChem CID: 146404049
• Molecular Formula: C9H13F2N2O9P
• Molecular Weight: 362.18 g/mol
• Exact Mass: 362.03
• IUPAC Name: 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
• SMILES: O=P(O)(O)O.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]1
• InChI: InChI=1S/C9H10F2N2O5.H3O4P/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17;1-5(2,3)4/h1-2,4,6-7,14,16H,3H2,(H,12,15,17);(H3,1,2,3,4)/t4-,6-,7-;/m1./s1
• InChIKey: DOAFIPOOPOSOBX-OSZBKLCCSA-N
• XLogP: -2.51
• TPSA: 182.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.18
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid (CID 146404049) is 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid.

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

The canonical SMILES for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid is O=P(O)(O)O.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]1.

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

The InChIKey is DOAFIPOOPOSOBX-OSZBKLCCSA-N. The full InChI is InChI=1S/C9H10F2N2O5.H3O4P/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17;1-5(2,3)4/h1-2,4,6-7,14,16H,3H2,(H,12,15,17);(H3,1,2,3,4)/t4-,6-,7-;/m1./s1.

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

1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid has a molecular weight of 362.18 g/mol, XLogP of -2.51, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid is sourced from PubChem (CID 146404049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).