1-[(2R,3R,5R)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

C16H15ClFN2O8P — CID 157137119

IUPAC1-[(2R,3R,5R)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@](F)(COP3(=O)OCc4cc(Cl)ccc4O3)C[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H15ClFN2O8P/c17-10-1-2-12-9(5-10)7-25-29(24,28-12)26-8-16(18)6-11(21)14(27-16)20-4-3-13(22)19-15(20)23/h1-5,11,14,21H,6-8H2,(H,19,22,23)/t11-,14-,16+,29?/m1/s1
InChIKeyGYBQZFCHQXQPOJ-SJSJLMGCSA-N
MW448.73 g/mol
LogP1.87
Rot. Bonds4

About 1-[(2R,3R,5R)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,5R)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 157137119) has the molecular formula C16H15ClFN2O8P and a molecular weight of 448.73 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,5R)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID157137119
Molecular FormulaC16H15ClFN2O8P
Molecular Weight448.73 g/mol
Exact Mass448.02
IUPAC Name1-[(2R,3R,5R)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@](F)(COP3(=O)OCc4cc(Cl)ccc4O3)C[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H15ClFN2O8P/c17-10-1-2-12-9(5-10)7-25-29(24,28-12)26-8-16(18)6-11(21)14(27-16)20-4-3-13(22)19-15(20)23/h1-5,11,14,21H,6-8H2,(H,19,22,23)/t11-,14-,16+,29?/m1/s1
InChIKeyGYBQZFCHQXQPOJ-SJSJLMGCSA-N
XLogP1.87
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.73
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,5R)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 157137119) is 1-[(2R,3R,5R)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,5R)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,5R)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@](F)(COP3(=O)OCc4cc(Cl)ccc4O3)C[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,3R,5R)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is GYBQZFCHQXQPOJ-SJSJLMGCSA-N. The full InChI is InChI=1S/C16H15ClFN2O8P/c17-10-1-2-12-9(5-10)7-25-29(24,28-12)26-8-16(18)6-11(21)14(27-16)20-4-3-13(22)19-15(20)23/h1-5,11,14,21H,6-8H2,(H,19,22,23)/t11-,14-,16+,29?/m1/s1.
What are the key properties of 1-[(2R,3R,5R)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,5R)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 448.73 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5R)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 157137119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).