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

C16H16F2N3O5P — CID 144900619

IUPAC4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn(C2CC(F)(F)C(COP3OCc4ccccc4O3)O2)c(=O)n1
InChIInChI=1S/C16H16F2N3O5P/c17-16(18)7-14(21-6-5-13(19)20-15(21)22)25-12(16)9-24-27-23-8-10-3-1-2-4-11(10)26-27/h1-6,12,14H,7-9H2,(H2,19,20,22)
InChIKeyJQQJECDBXGBWBZ-UHFFFAOYSA-N
MW399.29 g/mol
LogP2.60
Rot. Bonds4

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

4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidin-2-one (PubChem CID 144900619) has the molecular formula C16H16F2N3O5P and a molecular weight of 399.29 g/mol. Its IUPAC name is 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidin-2-one
PubChem CID144900619
Molecular FormulaC16H16F2N3O5P
Molecular Weight399.29 g/mol
Exact Mass399.08
IUPAC Name4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn(C2CC(F)(F)C(COP3OCc4ccccc4O3)O2)c(=O)n1
InChIInChI=1S/C16H16F2N3O5P/c17-16(18)7-14(21-6-5-13(19)20-15(21)22)25-12(16)9-24-27-23-8-10-3-1-2-4-11(10)26-27/h1-6,12,14H,7-9H2,(H2,19,20,22)
InChIKeyJQQJECDBXGBWBZ-UHFFFAOYSA-N
XLogP2.60
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 52.60
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

1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane
CID 144900738
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)-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)-3,3-difluorooxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane
CID 144900440
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-[(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
[(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate
CID 20871291
4-amino-1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 25062015
4-amino-1-[3,3-difluoro-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 144532425
4-amino-1-[3,3-difluoro-5-(1-hydroxypropyl)oxolan-2-yl]pyrimidin-2-one
CID 91356590

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidin-2-one (CID 144900619) is 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidin-2-one is Nc1ccn(C2CC(F)(F)C(COP3OCc4ccccc4O3)O2)c(=O)n1.
What is the InChIKey of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidin-2-one?
The InChIKey is JQQJECDBXGBWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N3O5P/c17-16(18)7-14(21-6-5-13(19)20-15(21)22)25-12(16)9-24-27-23-8-10-3-1-2-4-11(10)26-27/h1-6,12,14H,7-9H2,(H2,19,20,22).
What are the key properties of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidin-2-one?
4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidin-2-one has a molecular weight of 399.29 g/mol, XLogP of 2.60, 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)-4,4-difluorooxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 144900619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).