4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one

C18H20F2N6O6 — CID 161321832

IUPAC4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one
SMILESNc1nc(=O)n([C@H]2C[C@@H]3OC[C@H]3O2)cc1F.Nc1nc(=O)n([C@H]2C[C@@H]3OC[C@H]3O2)cc1F
InChIInChI=1S/2C9H10FN3O3/c2*10-4-2-13(9(14)12-8(4)11)7-1-5-6(16-7)3-15-5/h2*2,5-7H,1,3H2,(H2,11,12,14)/t2*5-,6+,7+/m00/s1
InChIKeyVKFZWIUYGCCBFQ-JZIBRUIUSA-N
MW454.39 g/mol
LogP-0.70
Rot. Bonds2

About 4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one

4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one (PubChem CID 161321832) has the molecular formula C18H20F2N6O6 and a molecular weight of 454.39 g/mol. Its IUPAC name is 4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one
PubChem CID161321832
Molecular FormulaC18H20F2N6O6
Molecular Weight454.39 g/mol
Exact Mass454.14
IUPAC Name4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one
SMILESNc1nc(=O)n([C@H]2C[C@@H]3OC[C@H]3O2)cc1F.Nc1nc(=O)n([C@H]2C[C@@H]3OC[C@H]3O2)cc1F
InChIInChI=1S/2C9H10FN3O3/c2*10-4-2-13(9(14)12-8(4)11)7-1-5-6(16-7)3-15-5/h2*2,5-7H,1,3H2,(H2,11,12,14)/t2*5-,6+,7+/m00/s1
InChIKeyVKFZWIUYGCCBFQ-JZIBRUIUSA-N
XLogP-0.70
TPSA158.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one with MolForge

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Related Compounds

4-amino-5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 15124185
4-amino-5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one
CID 137477470
1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione
CID 10799340
1-[(4aS,6S,7aS)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d]trioxin-6-yl]-4-amino-5-methylpyrimidin-2-one
CID 87917568
4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one
CID 54543288
4-amino-5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 22858382
4-amino-5-fluoro-1-[(5R)-1,2-oxazolidin-5-yl]pyrimidin-2-one
CID 11805721
4-amino-1-cyclopentyl-5-fluoropyrimidin-2-one;ethane
CID 143702965
4-amino-5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethane
CID 160959975
4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one
CID 91827990
4-amino-5-fluoro-1-[(2R,4R)-4-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70294697
[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 57246891

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one (CID 161321832) is 4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one is Nc1nc(=O)n([C@H]2C[C@@H]3OC[C@H]3O2)cc1F.Nc1nc(=O)n([C@H]2C[C@@H]3OC[C@H]3O2)cc1F.
What is the InChIKey of 4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one?
The InChIKey is VKFZWIUYGCCBFQ-JZIBRUIUSA-N. The full InChI is InChI=1S/2C9H10FN3O3/c2*10-4-2-13(9(14)12-8(4)11)7-1-5-6(16-7)3-15-5/h2*2,5-7H,1,3H2,(H2,11,12,14)/t2*5-,6+,7+/m00/s1.
What are the key properties of 4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one?
4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one has a molecular weight of 454.39 g/mol, XLogP of -0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 161321832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).