[dideuterio-[(2R,4R,5R)-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate

About [dideuterio-[(2R,4R,5R)-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate

[dideuterio-[(2R,4R,5R)-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate (PubChem CID 160997388) has the molecular formula C9H13FN2O11P2 and a molecular weight of 409.17 g/mol. Its IUPAC name is [dideuterio-[(2R,4R,5R)-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name	[dideuterio-[(2R,4R,5R)-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate
PubChem CID	160997388
Molecular Formula	C9H13FN2O11P2
Molecular Weight	409.17 g/mol
Exact Mass	409.02
IUPAC Name	[dideuterio-[(2R,4R,5R)-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate
SMILES	[2H]C([2H])(OP(=O)(O)OP(=O)(O)O)[C@]1(F)C[C@@H](O)[C@]([2H])(n2ccc(=O)[nH]c2=O)O1
InChI	InChI=1S/C9H13FN2O11P2/c10-9(4-21-25(19,20)23-24(16,17)18)3-5(13)7(22-9)12-2-1-6(14)11-8(12)15/h1-2,5,7,13H,3-4H2,(H,19,20)(H,11,14,15)(H2,16,17,18)/t5-,7-,9+/m1/s1/i4D2,7D
InChIKey	VUHLCYBULPTNPA-PAJCDFLUSA-N
XLogP	-1.29
TPSA	197.61 Å²
H-Bond Donors	5
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.17
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [dideuterio-[(2R,4R,5R)-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate?

The IUPAC name of [dideuterio-[(2R,4R,5R)-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate (CID 160997388) is [dideuterio-[(2R,4R,5R)-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate.

What is the SMILES notation for [dideuterio-[(2R,4R,5R)-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate?

The canonical SMILES for [dideuterio-[(2R,4R,5R)-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate is [2H]C([2H])(OP(=O)(O)OP(=O)(O)O)[C@]1(F)C[C@@H](O)[C@]([2H])(n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of [dideuterio-[(2R,4R,5R)-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate?

The InChIKey is VUHLCYBULPTNPA-PAJCDFLUSA-N. The full InChI is InChI=1S/C9H13FN2O11P2/c10-9(4-21-25(19,20)23-24(16,17)18)3-5(13)7(22-9)12-2-1-6(14)11-8(12)15/h1-2,5,7,13H,3-4H2,(H,19,20)(H,11,14,15)(H2,16,17,18)/t5-,7-,9+/m1/s1/i4D2,7D.

What are the key properties of [dideuterio-[(2R,4R,5R)-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate?

[dideuterio-[(2R,4R,5R)-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate has a molecular weight of 409.17 g/mol, XLogP of -1.29, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [dideuterio-[(2R,4R,5R)-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate is sourced from PubChem (CID 160997388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).