4-amino-1-(4-fluoro-5,6-dihydroxy-1-prop-1-en-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-one

C12H14FN3O4 — CID 123181253

IUPAC4-amino-1-(4-fluoro-5,6-dihydroxy-1-prop-1-en-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-one
SMILESC=C(C)C12OC(n3ccc(N)nc3=O)C(F)C1(O)C2O
InChIInChI=1S/C12H14FN3O4/c1-5(2)12-9(17)11(12,19)7(13)8(20-12)16-4-3-6(14)15-10(16)18/h3-4,7-9,17,19H,1H2,2H3,(H2,14,15,18)
InChIKeyPMQRARQFFODFPN-UHFFFAOYSA-N
MW283.26 g/mol
LogP-0.89
Rot. Bonds2

About 4-amino-1-(4-fluoro-5,6-dihydroxy-1-prop-1-en-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-one

4-amino-1-(4-fluoro-5,6-dihydroxy-1-prop-1-en-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-one (PubChem CID 123181253) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is 4-amino-1-(4-fluoro-5,6-dihydroxy-1-prop-1-en-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-(4-fluoro-5,6-dihydroxy-1-prop-1-en-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-one
PubChem CID123181253
Molecular FormulaC12H14FN3O4
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name4-amino-1-(4-fluoro-5,6-dihydroxy-1-prop-1-en-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-one
SMILESC=C(C)C12OC(n3ccc(N)nc3=O)C(F)C1(O)C2O
InChIInChI=1S/C12H14FN3O4/c1-5(2)12-9(17)11(12,19)7(13)8(20-12)16-4-3-6(14)15-10(16)18/h3-4,7-9,17,19H,1H2,2H3,(H2,14,15,18)
InChIKeyPMQRARQFFODFPN-UHFFFAOYSA-N
XLogP-0.89
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[4-fluoro-5,6-dihydroxy-1-(3-methylbut-1-enyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
CID 123615407
4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
CID 129151933
4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(3-methylbutyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
CID 155070093
4-amino-1-[(2R,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methylsulfanyloxolan-2-yl]pyrimidin-2-one
CID 71761488
1-[5-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 22677602
4-amino-1-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
CID 138526618
4-amino-1-[(2R,3S,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one
CID 121430258
4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one
CID 160719879
[(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139513621
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 118596007
1-[(2R,3R,4S,5S)-5-acetyl-3,4-dihydroxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 91488431

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-fluoro-5,6-dihydroxy-1-prop-1-en-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-one?
The IUPAC name of 4-amino-1-(4-fluoro-5,6-dihydroxy-1-prop-1-en-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-one (CID 123181253) is 4-amino-1-(4-fluoro-5,6-dihydroxy-1-prop-1-en-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-(4-fluoro-5,6-dihydroxy-1-prop-1-en-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-(4-fluoro-5,6-dihydroxy-1-prop-1-en-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-one is C=C(C)C12OC(n3ccc(N)nc3=O)C(F)C1(O)C2O.
What is the InChIKey of 4-amino-1-(4-fluoro-5,6-dihydroxy-1-prop-1-en-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-one?
The InChIKey is PMQRARQFFODFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4/c1-5(2)12-9(17)11(12,19)7(13)8(20-12)16-4-3-6(14)15-10(16)18/h3-4,7-9,17,19H,1H2,2H3,(H2,14,15,18).
What are the key properties of 4-amino-1-(4-fluoro-5,6-dihydroxy-1-prop-1-en-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-one?
4-amino-1-(4-fluoro-5,6-dihydroxy-1-prop-1-en-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-one has a molecular weight of 283.26 g/mol, XLogP of -0.89, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-fluoro-5,6-dihydroxy-1-prop-1-en-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-one is sourced from PubChem (CID 123181253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).