5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one

C17H17ClFN2O7P — CID 159696427

IUPAC5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one
SMILES[2H]C([2H])(OP1(=O)OCc2ccccc2O1)[C@]1(F)C[C@@H](O)[C@]([2H])(N2C=C(Cl)C(=O)NC2=C)O1
InChIInChI=1S/C17H17ClFN2O7P/c1-10-20-15(23)12(18)7-21(10)16-13(22)6-17(19,27-16)9-26-29(24)25-8-11-4-2-3-5-14(11)28-29/h2-5,7,13,16,22H,1,6,8-9H2,(H,20,23)/t13-,16-,17+,29?/m1/s1/i9D2,16D
InChIKeyZARUCPNFMLPVRT-LLKODHGWSA-N
MW449.77 g/mol
LogP2.48
Rot. Bonds4

About 5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one

5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one (PubChem CID 159696427) has the molecular formula C17H17ClFN2O7P and a molecular weight of 449.77 g/mol. Its IUPAC name is 5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one
PubChem CID159696427
Molecular FormulaC17H17ClFN2O7P
Molecular Weight449.77 g/mol
Exact Mass449.06
IUPAC Name5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one
SMILES[2H]C([2H])(OP1(=O)OCc2ccccc2O1)[C@]1(F)C[C@@H](O)[C@]([2H])(N2C=C(Cl)C(=O)NC2=C)O1
InChIInChI=1S/C17H17ClFN2O7P/c1-10-20-15(23)12(18)7-21(10)16-13(22)6-17(19,27-16)9-26-29(24)25-8-11-4-2-3-5-14(11)28-29/h2-5,7,13,16,22H,1,6,8-9H2,(H,20,23)/t13-,16-,17+,29?/m1/s1/i9D2,16D
InChIKeyZARUCPNFMLPVRT-LLKODHGWSA-N
XLogP2.48
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.77
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one?
The IUPAC name of 5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one (CID 159696427) is 5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one.
What is the SMILES notation for 5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one?
The canonical SMILES for 5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one is [2H]C([2H])(OP1(=O)OCc2ccccc2O1)[C@]1(F)C[C@@H](O)[C@]([2H])(N2C=C(Cl)C(=O)NC2=C)O1.
What is the InChIKey of 5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one?
The InChIKey is ZARUCPNFMLPVRT-LLKODHGWSA-N. The full InChI is InChI=1S/C17H17ClFN2O7P/c1-10-20-15(23)12(18)7-21(10)16-13(22)6-17(19,27-16)9-26-29(24)25-8-11-4-2-3-5-14(11)28-29/h2-5,7,13,16,22H,1,6,8-9H2,(H,20,23)/t13-,16-,17+,29?/m1/s1/i9D2,16D.
What are the key properties of 5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one?
5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one has a molecular weight of 449.77 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 159696427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).