4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one

C13H16FN3O4 — CID 123135788

IUPAC4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
SMILESC=CCC1(CO)OC2C(n3ccc(N)nc3=O)C2(F)C1O
InChIInChI=1S/C13H16FN3O4/c1-2-4-12(6-18)10(19)13(14)8(9(13)21-12)17-5-3-7(15)16-11(17)20/h2-3,5,8-10,18-19H,1,4,6H2,(H2,15,16,20)
InChIKeyYVIUODUYRQKNIF-UHFFFAOYSA-N
MW297.29 g/mol
LogP-0.84
Rot. Bonds4

About 4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one

4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one (PubChem CID 123135788) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is 4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
PubChem CID123135788
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
SMILESC=CCC1(CO)OC2C(n3ccc(N)nc3=O)C2(F)C1O
InChIInChI=1S/C13H16FN3O4/c1-2-4-12(6-18)10(19)13(14)8(9(13)21-12)17-5-3-7(15)16-11(17)20/h2-3,5,8-10,18-19H,1,4,6H2,(H2,15,16,20)
InChIKeyYVIUODUYRQKNIF-UHFFFAOYSA-N
XLogP-0.84
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-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-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-5-prop-2-enyloxolan-2-yl]pyrimidin-2-one
CID 118012956
4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
CID 144766969
[[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138526598
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
4-amino-1-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 123389175
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-[(3R,6S)-1-fluoro-4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
CID 170584735
4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 118878411
4-amino-1-[(1S,3R,4R,5S)-2,2-difluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one
CID 155530574
4-amino-1-[(2S,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 176809371
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-5-propa-1,2-dienyloxolan-2-yl]pyrimidin-2-one
CID 175677862
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one (CID 123135788) is 4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one is C=CCC1(CO)OC2C(n3ccc(N)nc3=O)C2(F)C1O.
What is the InChIKey of 4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one?
The InChIKey is YVIUODUYRQKNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-2-4-12(6-18)10(19)13(14)8(9(13)21-12)17-5-3-7(15)16-11(17)20/h2-3,5,8-10,18-19H,1,4,6H2,(H2,15,16,20).
What are the key properties of 4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one?
4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one has a molecular weight of 297.29 g/mol, XLogP of -0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one is sourced from PubChem (CID 123135788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).