4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one

C9H11F2N3O4 — CID 21029450

IUPAC4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one
SMILESCOC1OC(n2ccc(N)nc2=O)C(F)(F)C1O
InChIInChI=1S/C9H11F2N3O4/c1-17-6-5(15)9(10,11)7(18-6)14-3-2-4(12)13-8(14)16/h2-3,5-7,15H,1H3,(H2,12,13,16)
InChIKeyYXTWTGKJQPZHSG-UHFFFAOYSA-N
MW263.20 g/mol
LogP-0.68
Rot. Bonds2

About 4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one

4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one (PubChem CID 21029450) has the molecular formula C9H11F2N3O4 and a molecular weight of 263.20 g/mol. Its IUPAC name is 4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one
PubChem CID21029450
Molecular FormulaC9H11F2N3O4
Molecular Weight263.20 g/mol
Exact Mass263.07
IUPAC Name4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one
SMILESCOC1OC(n2ccc(N)nc2=O)C(F)(F)C1O
InChIInChI=1S/C9H11F2N3O4/c1-17-6-5(15)9(10,11)7(18-6)14-3-2-4(12)13-8(14)16/h2-3,5-7,15H,1H3,(H2,12,13,16)
InChIKeyYXTWTGKJQPZHSG-UHFFFAOYSA-N
XLogP-0.68
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-(5-ethynyl-3,3-difluoro-4-hydroxyoxolan-2-yl)pyrimidin-2-one
CID 123309509
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364591
4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(prop-1-enoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 167685078
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396
[(1R)-1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl] acetate
CID 68787428
1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl acetate
CID 46916840

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one?
The IUPAC name of 4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one (CID 21029450) is 4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one is COC1OC(n2ccc(N)nc2=O)C(F)(F)C1O.
What is the InChIKey of 4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one?
The InChIKey is YXTWTGKJQPZHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O4/c1-17-6-5(15)9(10,11)7(18-6)14-3-2-4(12)13-8(14)16/h2-3,5-7,15H,1H3,(H2,12,13,16).
What are the key properties of 4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one?
4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one has a molecular weight of 263.20 g/mol, XLogP of -0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one is sourced from PubChem (CID 21029450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).