4-amino-5-fluoro-1-(3-fluoro-4-hydroxy-5-methyl-3-prop-1-ynyloxolan-2-yl)pyrimidin-2-one;methanol

C13H17F2N3O4 — CID 145393137

IUPAC4-amino-5-fluoro-1-(3-fluoro-4-hydroxy-5-methyl-3-prop-1-ynyloxolan-2-yl)pyrimidin-2-one;methanol
SMILESCC#CC1(F)C(O)C(C)OC1n1cc(F)c(N)nc1=O.CO
InChIInChI=1S/C12H13F2N3O3.CH4O/c1-3-4-12(14)8(18)6(2)20-10(12)17-5-7(13)9(15)16-11(17)19;1-2/h5-6,8,10,18H,1-2H3,(H2,15,16,19);2H,1H3
InChIKeyQIHIWGGNHUZRGE-UHFFFAOYSA-N
MW317.29 g/mol
LogP-0.42
Rot. Bonds1

About 4-amino-5-fluoro-1-(3-fluoro-4-hydroxy-5-methyl-3-prop-1-ynyloxolan-2-yl)pyrimidin-2-one;methanol

4-amino-5-fluoro-1-(3-fluoro-4-hydroxy-5-methyl-3-prop-1-ynyloxolan-2-yl)pyrimidin-2-one;methanol (PubChem CID 145393137) has the molecular formula C13H17F2N3O4 and a molecular weight of 317.29 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-(3-fluoro-4-hydroxy-5-methyl-3-prop-1-ynyloxolan-2-yl)pyrimidin-2-one;methanol.

Molecular Properties

Compound Name4-amino-5-fluoro-1-(3-fluoro-4-hydroxy-5-methyl-3-prop-1-ynyloxolan-2-yl)pyrimidin-2-one;methanol
PubChem CID145393137
Molecular FormulaC13H17F2N3O4
Molecular Weight317.29 g/mol
Exact Mass317.12
IUPAC Name4-amino-5-fluoro-1-(3-fluoro-4-hydroxy-5-methyl-3-prop-1-ynyloxolan-2-yl)pyrimidin-2-one;methanol
SMILESCC#CC1(F)C(O)C(C)OC1n1cc(F)c(N)nc1=O.CO
InChIInChI=1S/C12H13F2N3O3.CH4O/c1-3-4-12(14)8(18)6(2)20-10(12)17-5-7(13)9(15)16-11(17)19;1-2/h5-6,8,10,18H,1-2H3,(H2,15,16,19);2H,1H3
InChIKeyQIHIWGGNHUZRGE-UHFFFAOYSA-N
XLogP-0.42
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-5-fluoro-1-(3-fluoro-4-hydroxy-5-methyl-3-prop-1-ynyloxolan-2-yl)pyrimidin-2-one;methanol 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,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 157197209
4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 11776614
4-amino-1-[(4R,6R,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one
CID 57370088
1-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-5-fluoro(213C,1,3-15N2)pyrimidin-2-one
CID 163285121
4-amino-1-cyclopentyl-5-fluoropyrimidin-2-one;ethane
CID 143702965
[(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 58434493
4-amino-5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethane
CID 160959975
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67450466
1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one
CID 58226952
4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493
4-amino-5-fluoro-1-[(2S,5R)-4-hydroxy-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 69266686
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-1-(3-fluoro-4-hydroxy-5-methyl-3-prop-1-ynyloxolan-2-yl)pyrimidin-2-one;methanol?
The IUPAC name of 4-amino-5-fluoro-1-(3-fluoro-4-hydroxy-5-methyl-3-prop-1-ynyloxolan-2-yl)pyrimidin-2-one;methanol (CID 145393137) is 4-amino-5-fluoro-1-(3-fluoro-4-hydroxy-5-methyl-3-prop-1-ynyloxolan-2-yl)pyrimidin-2-one;methanol.
What is the SMILES notation for 4-amino-5-fluoro-1-(3-fluoro-4-hydroxy-5-methyl-3-prop-1-ynyloxolan-2-yl)pyrimidin-2-one;methanol?
The canonical SMILES for 4-amino-5-fluoro-1-(3-fluoro-4-hydroxy-5-methyl-3-prop-1-ynyloxolan-2-yl)pyrimidin-2-one;methanol is CC#CC1(F)C(O)C(C)OC1n1cc(F)c(N)nc1=O.CO.
What is the InChIKey of 4-amino-5-fluoro-1-(3-fluoro-4-hydroxy-5-methyl-3-prop-1-ynyloxolan-2-yl)pyrimidin-2-one;methanol?
The InChIKey is QIHIWGGNHUZRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O3.CH4O/c1-3-4-12(14)8(18)6(2)20-10(12)17-5-7(13)9(15)16-11(17)19;1-2/h5-6,8,10,18H,1-2H3,(H2,15,16,19);2H,1H3.
What are the key properties of 4-amino-5-fluoro-1-(3-fluoro-4-hydroxy-5-methyl-3-prop-1-ynyloxolan-2-yl)pyrimidin-2-one;methanol?
4-amino-5-fluoro-1-(3-fluoro-4-hydroxy-5-methyl-3-prop-1-ynyloxolan-2-yl)pyrimidin-2-one;methanol has a molecular weight of 317.29 g/mol, XLogP of -0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-1-(3-fluoro-4-hydroxy-5-methyl-3-prop-1-ynyloxolan-2-yl)pyrimidin-2-one;methanol is sourced from PubChem (CID 145393137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).