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

C16H17FN3O6P — CID 144900681

IUPAC4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4-hydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one
SMILESNc1nc(=O)n(C2CC(O)C(COP3OCc4ccccc4O3)O2)cc1F
InChIInChI=1S/C16H17FN3O6P/c17-10-6-20(16(22)19-15(10)18)14-5-11(21)13(25-14)8-24-27-23-7-9-3-1-2-4-12(9)26-27/h1-4,6,11,13-14,21H,5,7-8H2,(H2,18,19,22)
InChIKeyQTIWIGNMUADVJT-UHFFFAOYSA-N
MW397.30 g/mol
LogP1.47
Rot. Bonds4

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

4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4-hydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one (PubChem CID 144900681) has the molecular formula C16H17FN3O6P and a molecular weight of 397.30 g/mol. Its IUPAC name is 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4-hydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4-hydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one
PubChem CID144900681
Molecular FormulaC16H17FN3O6P
Molecular Weight397.30 g/mol
Exact Mass397.08
IUPAC Name4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4-hydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one
SMILESNc1nc(=O)n(C2CC(O)C(COP3OCc4ccccc4O3)O2)cc1F
InChIInChI=1S/C16H17FN3O6P/c17-10-6-20(16(22)19-15(10)18)14-5-11(21)13(25-14)8-24-27-23-7-9-3-1-2-4-12(9)26-27/h1-4,6,11,13-14,21H,5,7-8H2,(H2,18,19,22)
InChIKeyQTIWIGNMUADVJT-UHFFFAOYSA-N
XLogP1.47
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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
[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 57246891
[[(3R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174063489
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-fluorooxolan-2-yl]pyrimidin-2-one;difluoromethane
CID 144900283
4-amino-5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 15124185
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane
CID 164882016
4-amino-5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one
CID 137477470
2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane
CID 144900674
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142819876
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylpyrimidin-2-one
CID 5274196
4-amino-5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10519531

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4-hydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one?
The IUPAC name of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4-hydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one (CID 144900681) is 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4-hydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4-hydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one?
The canonical SMILES for 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4-hydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one is Nc1nc(=O)n(C2CC(O)C(COP3OCc4ccccc4O3)O2)cc1F.
What is the InChIKey of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4-hydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one?
The InChIKey is QTIWIGNMUADVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN3O6P/c17-10-6-20(16(22)19-15(10)18)14-5-11(21)13(25-14)8-24-27-23-7-9-3-1-2-4-12(9)26-27/h1-4,6,11,13-14,21H,5,7-8H2,(H2,18,19,22).
What are the key properties of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4-hydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one?
4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4-hydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one has a molecular weight of 397.30 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4-hydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 144900681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).