6-amino-5-fluoro-3-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4,5-dihydropyrimidin-2-one

C9H12FN3O3 — CID 70973592

IUPAC6-amino-5-fluoro-3-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4,5-dihydropyrimidin-2-one
SMILESNC1=NC(=O)N([C@@H]2C=C[C@H](CO)O2)CC1F
InChIInChI=1S/C9H12FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-2,5-7,14H,3-4H2,(H2,11,12,15)/t5-,6?,7+/m1/s1
InChIKeyUSCLHCUMJALSEN-UYMSWOSGSA-N
MW229.21 g/mol
LogP-0.61
Rot. Bonds2

About 6-amino-5-fluoro-3-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4,5-dihydropyrimidin-2-one

6-amino-5-fluoro-3-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4,5-dihydropyrimidin-2-one (PubChem CID 70973592) has the molecular formula C9H12FN3O3 and a molecular weight of 229.21 g/mol. Its IUPAC name is 6-amino-5-fluoro-3-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4,5-dihydropyrimidin-2-one.

Molecular Properties

Compound Name6-amino-5-fluoro-3-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4,5-dihydropyrimidin-2-one
PubChem CID70973592
Molecular FormulaC9H12FN3O3
Molecular Weight229.21 g/mol
Exact Mass229.09
IUPAC Name6-amino-5-fluoro-3-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4,5-dihydropyrimidin-2-one
SMILESNC1=NC(=O)N([C@@H]2C=C[C@H](CO)O2)CC1F
InChIInChI=1S/C9H12FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-2,5-7,14H,3-4H2,(H2,11,12,15)/t5-,6?,7+/m1/s1
InChIKeyUSCLHCUMJALSEN-UYMSWOSGSA-N
XLogP-0.61
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-4,5-dihydropyrimidin-2-one
CID 122130544
1-[(2S,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 727958
4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3-methyl-4H-pyrimidin-2-one
CID 163608982
2-amino-9-[(5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-purin-6-one
CID 137240768
[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 15172905
[(2R,5S)-5-(6-amino-2-fluoropurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 15172904
[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]methanol
CID 68500076
[(2S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-2,5-dihydrofuran-2-yl]methanol
CID 56967780
[(2S,5R)-5-[2-amino-6-(cyclopropylamino)-7,8-dihydropurin-9-yl]-2,5-dihydrofuran-2-yl]methanol
CID 90758707
acetylene;[5-(6-amino-2-fluoropurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 163227449
1-[(2S,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 727961
1-[(2R,5S)-5-(hydroxy(113C)methyl)-(2,3,4,5-13C4)2,5-dihydrofuran-2-yl]-5-methyl(613C,1,3-15N2)pyrimidine-2,4-dione
CID 11042603

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-fluoro-3-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4,5-dihydropyrimidin-2-one?
The IUPAC name of 6-amino-5-fluoro-3-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4,5-dihydropyrimidin-2-one (CID 70973592) is 6-amino-5-fluoro-3-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4,5-dihydropyrimidin-2-one.
What is the SMILES notation for 6-amino-5-fluoro-3-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4,5-dihydropyrimidin-2-one?
The canonical SMILES for 6-amino-5-fluoro-3-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4,5-dihydropyrimidin-2-one is NC1=NC(=O)N([C@@H]2C=C[C@H](CO)O2)CC1F.
What is the InChIKey of 6-amino-5-fluoro-3-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4,5-dihydropyrimidin-2-one?
The InChIKey is USCLHCUMJALSEN-UYMSWOSGSA-N. The full InChI is InChI=1S/C9H12FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-2,5-7,14H,3-4H2,(H2,11,12,15)/t5-,6?,7+/m1/s1.
What are the key properties of 6-amino-5-fluoro-3-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4,5-dihydropyrimidin-2-one?
6-amino-5-fluoro-3-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4,5-dihydropyrimidin-2-one has a molecular weight of 229.21 g/mol, XLogP of -0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-fluoro-3-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4,5-dihydropyrimidin-2-one is sourced from PubChem (CID 70973592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).