[[dideuterio-[(2R,4R,5R)-2-fluoro-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16FN2O14P3 — CID 161341459

About [[dideuterio-[(2R,4R,5R)-2-fluoro-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[dideuterio-[(2R,4R,5R)-2-fluoro-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 161341459) has the molecular formula C10H16FN2O14P3 and a molecular weight of 502.17 g/mol. Its IUPAC name is [[dideuterio-[(2R,4R,5R)-2-fluoro-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[dideuterio-[(2R,4R,5R)-2-fluoro-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 161341459
• Molecular Formula: C10H16FN2O14P3
• Molecular Weight: 502.17 g/mol
• Exact Mass: 501.99
• IUPAC Name: [[dideuterio-[(2R,4R,5R)-2-fluoro-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: [2H]C([2H])(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@]1(F)C[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)O1
• InChI: InChI=1S/C10H16FN2O14P3/c1-5-3-13(9(16)12-7(5)15)8-6(14)2-10(11,25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h3,6,8,14H,2,4H2,1H3,(H,20,21)(H,22,23)(H,12,15,16)(H2,17,18,19)/t6-,8-,10+/m1/s1/i4D2
• InChIKey: ZAYDCMRIGJUFLN-VTWOVGMISA-N
• XLogP: -0.87
• TPSA: 244.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	502.17
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[dideuterio-[(2R,4R,5R)-2-fluoro-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 161341459) is [[dideuterio-[(2R,4R,5R)-2-fluoro-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[dideuterio-[(2R,4R,5R)-2-fluoro-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is [2H]C([2H])(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@]1(F)C[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)O1.

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

The InChIKey is ZAYDCMRIGJUFLN-VTWOVGMISA-N. The full InChI is InChI=1S/C10H16FN2O14P3/c1-5-3-13(9(16)12-7(5)15)8-6(14)2-10(11,25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h3,6,8,14H,2,4H2,1H3,(H,20,21)(H,22,23)(H,12,15,16)(H2,17,18,19)/t6-,8-,10+/m1/s1/i4D2.

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

[[dideuterio-[(2R,4R,5R)-2-fluoro-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 502.17 g/mol, XLogP of -0.87, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[dideuterio-[(2R,4R,5R)-2-fluoro-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 161341459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).