4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]-5-fluoropyrimidin-2-one;difluoromethane

C17H18F4N3O5P — CID 144900534

IUPAC4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]-5-fluoropyrimidin-2-one;difluoromethane
SMILESFCF.Nc1nc(=O)n(C2OC(COP3OCc4ccccc4O3)CC2F)cc1F
InChIInChI=1S/C16H16F2N3O5P.CH2F2/c17-11-5-10(25-15(11)21-6-12(18)14(19)20-16(21)22)8-24-27-23-7-9-3-1-2-4-13(9)26-27;2-1-3/h1-4,6,10-11,15H,5,7-8H2,(H2,19,20,22);1H2
InChIKeyPBJVIQSCPVHSKX-UHFFFAOYSA-N
MW451.31 g/mol
LogP3.33
Rot. Bonds4

About 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]-5-fluoropyrimidin-2-one;difluoromethane

4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]-5-fluoropyrimidin-2-one;difluoromethane (PubChem CID 144900534) has the molecular formula C17H18F4N3O5P and a molecular weight of 451.31 g/mol. Its IUPAC name is 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]-5-fluoropyrimidin-2-one;difluoromethane.

Molecular Properties

Compound Name4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]-5-fluoropyrimidin-2-one;difluoromethane
PubChem CID144900534
Molecular FormulaC17H18F4N3O5P
Molecular Weight451.31 g/mol
Exact Mass451.09
IUPAC Name4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]-5-fluoropyrimidin-2-one;difluoromethane
SMILESFCF.Nc1nc(=O)n(C2OC(COP3OCc4ccccc4O3)CC2F)cc1F
InChIInChI=1S/C16H16F2N3O5P.CH2F2/c17-11-5-10(25-15(11)21-6-12(18)14(19)20-16(21)22)8-24-27-23-7-9-3-1-2-4-13(9)26-27;2-1-3/h1-4,6,10-11,15H,5,7-8H2,(H2,19,20,22);1H2
InChIKeyPBJVIQSCPVHSKX-UHFFFAOYSA-N
XLogP3.33
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one;difluoromethane
CID 144900283
4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4-hydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one
CID 144900681
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 171568336
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane
CID 164882016
4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidin-2-one
CID 144900619
2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde
CID 171568321
2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde
CID 144900339
4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3,3-difluorooxolan-2-yl]pyrimidin-2-one;ethane;octanoic acid
CID 142525049
2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetaldehyde
CID 171568394
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 156804197
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane
CID 144900738
4-amino-5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 15124185

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]-5-fluoropyrimidin-2-one;difluoromethane?
The IUPAC name of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]-5-fluoropyrimidin-2-one;difluoromethane (CID 144900534) is 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]-5-fluoropyrimidin-2-one;difluoromethane.
What is the SMILES notation for 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]-5-fluoropyrimidin-2-one;difluoromethane?
The canonical SMILES for 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]-5-fluoropyrimidin-2-one;difluoromethane is FCF.Nc1nc(=O)n(C2OC(COP3OCc4ccccc4O3)CC2F)cc1F.
What is the InChIKey of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]-5-fluoropyrimidin-2-one;difluoromethane?
The InChIKey is PBJVIQSCPVHSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N3O5P.CH2F2/c17-11-5-10(25-15(11)21-6-12(18)14(19)20-16(21)22)8-24-27-23-7-9-3-1-2-4-13(9)26-27;2-1-3/h1-4,6,10-11,15H,5,7-8H2,(H2,19,20,22);1H2.
What are the key properties of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]-5-fluoropyrimidin-2-one;difluoromethane?
4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]-5-fluoropyrimidin-2-one;difluoromethane has a molecular weight of 451.31 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]-5-fluoropyrimidin-2-one;difluoromethane is sourced from PubChem (CID 144900534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).