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

C17H19F3N3O5P — CID 144900283

IUPAC4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one;difluoromethane
SMILESFCF.Nc1ccn(C2OC(COP3OCc4ccccc4O3)CC2F)c(=O)n1
InChIInChI=1S/C16H17FN3O5P.CH2F2/c17-12-7-11(24-15(12)20-6-5-14(18)19-16(20)21)9-23-26-22-8-10-3-1-2-4-13(10)25-26;2-1-3/h1-6,11-12,15H,7-9H2,(H2,18,19,21);1H2
InChIKeySXQGEBFIAHPKAF-UHFFFAOYSA-N
MW433.32 g/mol
LogP3.19
Rot. Bonds4

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

4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one;difluoromethane (PubChem CID 144900283) has the molecular formula C17H19F3N3O5P and a molecular weight of 433.32 g/mol. Its IUPAC name is 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one;difluoromethane.

Molecular Properties

Compound Name4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one;difluoromethane
PubChem CID144900283
Molecular FormulaC17H19F3N3O5P
Molecular Weight433.32 g/mol
Exact Mass433.10
IUPAC Name4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one;difluoromethane
SMILESFCF.Nc1ccn(C2OC(COP3OCc4ccccc4O3)CC2F)c(=O)n1
InChIInChI=1S/C16H17FN3O5P.CH2F2/c17-12-7-11(24-15(12)20-6-5-14(18)19-16(20)21)9-23-26-22-8-10-3-1-2-4-13(10)25-26;2-1-3/h1-6,11-12,15H,7-9H2,(H2,18,19,21);1H2
InChIKeySXQGEBFIAHPKAF-UHFFFAOYSA-N
XLogP3.19
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 53.19
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]-5-fluoropyrimidin-2-one;difluoromethane
CID 144900534
4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidin-2-one
CID 144900619
4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3,3-difluorooxolan-2-yl]pyrimidin-2-one;ethane;octanoic acid
CID 142525049
4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4-hydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one
CID 144900681
[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane
CID 171568312
2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane
CID 144900390
[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
CID 69098034
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane
CID 144900738
4-amino-1-[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 162596169
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol
CID 164881987
[2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(propylamino)propanoate
CID 146366512
propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]acetate
CID 171568375

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one;difluoromethane?
The IUPAC name of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one;difluoromethane (CID 144900283) is 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one;difluoromethane.
What is the SMILES notation for 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one;difluoromethane?
The canonical SMILES for 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one;difluoromethane is FCF.Nc1ccn(C2OC(COP3OCc4ccccc4O3)CC2F)c(=O)n1.
What is the InChIKey of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one;difluoromethane?
The InChIKey is SXQGEBFIAHPKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN3O5P.CH2F2/c17-12-7-11(24-15(12)20-6-5-14(18)19-16(20)21)9-23-26-22-8-10-3-1-2-4-13(10)25-26;2-1-3/h1-6,11-12,15H,7-9H2,(H2,18,19,21);1H2.
What are the key properties of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one;difluoromethane?
4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one;difluoromethane has a molecular weight of 433.32 g/mol, XLogP of 3.19, 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]pyrimidin-2-one;difluoromethane is sourced from PubChem (CID 144900283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).