4-amino-1-[(2R,4R,5R)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one

C17H16F4N3O7P — CID 118299797

IUPAC4-amino-1-[(2R,4R,5R)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@@](COP3(=O)OCc4ccccc4O3)(C(F)F)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C17H16F4N3O7P/c18-13(19)16(8-29-32(27)28-7-9-3-1-2-4-10(9)31-32)12(25)17(20,21)14(30-16)24-6-5-11(22)23-15(24)26/h1-6,12-14,25H,7-8H2,(H2,22,23,26)/t12-,14-,16-,32?/m1/s1
InChIKeyBQLGPHAWIZEGDR-RQVNBNOMSA-N
MW481.30 g/mol
LogP2.09
Rot. Bonds5

About 4-amino-1-[(2R,4R,5R)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4R,5R)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 118299797) has the molecular formula C17H16F4N3O7P and a molecular weight of 481.30 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4R,5R)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
PubChem CID118299797
Molecular FormulaC17H16F4N3O7P
Molecular Weight481.30 g/mol
Exact Mass481.07
IUPAC Name4-amino-1-[(2R,4R,5R)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@@](COP3(=O)OCc4ccccc4O3)(C(F)F)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C17H16F4N3O7P/c18-13(19)16(8-29-32(27)28-7-9-3-1-2-4-10(9)31-32)12(25)17(20,21)14(30-16)24-6-5-11(22)23-15(24)26/h1-6,12-14,25H,7-8H2,(H2,22,23,26)/t12-,14-,16-,32?/m1/s1
InChIKeyBQLGPHAWIZEGDR-RQVNBNOMSA-N
XLogP2.09
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2R,4R,5R)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5R)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,4R,5R)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one (CID 118299797) is 4-amino-1-[(2R,4R,5R)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,4R,5R)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@@](COP3(=O)OCc4ccccc4O3)(C(F)F)[C@@H](O)C2(F)F)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,4R,5R)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The InChIKey is BQLGPHAWIZEGDR-RQVNBNOMSA-N. The full InChI is InChI=1S/C17H16F4N3O7P/c18-13(19)16(8-29-32(27)28-7-9-3-1-2-4-10(9)31-32)12(25)17(20,21)14(30-16)24-6-5-11(22)23-15(24)26/h1-6,12-14,25H,7-8H2,(H2,22,23,26)/t12-,14-,16-,32?/m1/s1.
What are the key properties of 4-amino-1-[(2R,4R,5R)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,4R,5R)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 481.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4R,5R)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 118299797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).