5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one

C18H19ClFN2O7P — CID 159719090

IUPAC5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(8-methyl-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)OCc2cccc(C)c2O1)[C@]1(F)C[C@@H](O)[C@]([2H])(N2C=C(Cl)C(=O)NC2=C)O1
InChIInChI=1S/C18H19ClFN2O7P/c1-10-4-3-5-12-8-26-30(25,29-15(10)12)27-9-18(20)6-14(23)17(28-18)22-7-13(19)16(24)21-11(22)2/h3-5,7,14,17,23H,2,6,8-9H2,1H3,(H,21,24)/t14-,17-,18+,30?/m1/s1/i9D2,17D
InChIKeyHNHHHNPDXQGHOZ-LPCNDBITSA-N
MW463.80 g/mol
LogP2.79
Rot. Bonds4

About 5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(8-methyl-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-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one (PubChem CID 159719090) has the molecular formula C18H19ClFN2O7P and a molecular weight of 463.80 g/mol. Its IUPAC name is 5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(8-methyl-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-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one
PubChem CID159719090
Molecular FormulaC18H19ClFN2O7P
Molecular Weight463.80 g/mol
Exact Mass463.08
IUPAC Name5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(8-methyl-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)OCc2cccc(C)c2O1)[C@]1(F)C[C@@H](O)[C@]([2H])(N2C=C(Cl)C(=O)NC2=C)O1
InChIInChI=1S/C18H19ClFN2O7P/c1-10-4-3-5-12-8-26-30(25,29-15(10)12)27-9-18(20)6-14(23)17(28-18)22-7-13(19)16(24)21-11(22)2/h3-5,7,14,17,23H,2,6,8-9H2,1H3,(H,21,24)/t14-,17-,18+,30?/m1/s1/i9D2,17D
InChIKeyHNHHHNPDXQGHOZ-LPCNDBITSA-N
XLogP2.79
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.80
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(8-methyl-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-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one (CID 159719090) is 5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(8-methyl-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-[(8-methyl-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-[(8-methyl-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)OCc2cccc(C)c2O1)[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-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one?
The InChIKey is HNHHHNPDXQGHOZ-LPCNDBITSA-N. The full InChI is InChI=1S/C18H19ClFN2O7P/c1-10-4-3-5-12-8-26-30(25,29-15(10)12)27-9-18(20)6-14(23)17(28-18)22-7-13(19)16(24)21-11(22)2/h3-5,7,14,17,23H,2,6,8-9H2,1H3,(H,21,24)/t14-,17-,18+,30?/m1/s1/i9D2,17D.
What are the key properties of 5-chloro-1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(8-methyl-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-[(8-methyl-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 463.80 g/mol, XLogP of 2.79, 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-[(8-methyl-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 159719090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).