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

C14H18FN3O4 — CID 123615407

IUPAC4-amino-1-[4-fluoro-5,6-dihydroxy-1-(3-methylbut-1-enyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
SMILESCC(C)C=CC12OC(n3ccc(N)nc3=O)C(F)C1(O)C2O
InChIInChI=1S/C14H18FN3O4/c1-7(2)3-5-13-11(19)14(13,21)9(15)10(22-13)18-6-4-8(16)17-12(18)20/h3-7,9-11,19,21H,1-2H3,(H2,16,17,20)
InChIKeyFKOIPJMHORLQKX-UHFFFAOYSA-N
MW311.31 g/mol
LogP-0.25
Rot. Bonds3

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

4-amino-1-[4-fluoro-5,6-dihydroxy-1-(3-methylbut-1-enyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one (PubChem CID 123615407) has the molecular formula C14H18FN3O4 and a molecular weight of 311.31 g/mol. Its IUPAC name is 4-amino-1-[4-fluoro-5,6-dihydroxy-1-(3-methylbut-1-enyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4-fluoro-5,6-dihydroxy-1-(3-methylbut-1-enyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
PubChem CID123615407
Molecular FormulaC14H18FN3O4
Molecular Weight311.31 g/mol
Exact Mass311.13
IUPAC Name4-amino-1-[4-fluoro-5,6-dihydroxy-1-(3-methylbut-1-enyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
SMILESCC(C)C=CC12OC(n3ccc(N)nc3=O)C(F)C1(O)C2O
InChIInChI=1S/C14H18FN3O4/c1-7(2)3-5-13-11(19)14(13,21)9(15)10(22-13)18-6-4-8(16)17-12(18)20/h3-7,9-11,19,21H,1-2H3,(H2,16,17,20)
InChIKeyFKOIPJMHORLQKX-UHFFFAOYSA-N
XLogP-0.25
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-1-[4-fluoro-5,6-dihydroxy-1-(3-methylbut-1-enyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(4-fluoro-5,6-dihydroxy-1-prop-1-en-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-one
CID 123181253
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-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
CID 138526618
[[3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-6-(2-methylpropyl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123187633
4-amino-1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidin-2-one
CID 70842179
4-amino-1-[(2R,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methylsulfanyloxolan-2-yl]pyrimidin-2-one
CID 71761488
4-amino-1-[(2R,4R,5R)-3,4-dihydroxy-5-(2-methylpropyl)oxolan-2-yl]pyrimidin-2-one
CID 121336842
[(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,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one
CID 118300189
1-[5-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 22677602
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-fluoro-5,6-dihydroxy-1-(3-methylbut-1-enyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one?
The IUPAC name of 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) is 4-amino-1-[4-fluoro-5,6-dihydroxy-1-(3-methylbut-1-enyl)-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-(3-methylbut-1-enyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4-fluoro-5,6-dihydroxy-1-(3-methylbut-1-enyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one is CC(C)C=CC12OC(n3ccc(N)nc3=O)C(F)C1(O)C2O.
What is the InChIKey of 4-amino-1-[4-fluoro-5,6-dihydroxy-1-(3-methylbut-1-enyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one?
The InChIKey is FKOIPJMHORLQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O4/c1-7(2)3-5-13-11(19)14(13,21)9(15)10(22-13)18-6-4-8(16)17-12(18)20/h3-7,9-11,19,21H,1-2H3,(H2,16,17,20).
What are the key properties of 4-amino-1-[4-fluoro-5,6-dihydroxy-1-(3-methylbut-1-enyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one?
4-amino-1-[4-fluoro-5,6-dihydroxy-1-(3-methylbut-1-enyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one has a molecular weight of 311.31 g/mol, XLogP of -0.25, 3 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-(3-methylbut-1-enyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one is sourced from PubChem (CID 123615407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).