5-fluoro-1-[[(1S,3S)-2,2,3-trihydroxycyclobutyl]methyl]pyrimidine-2,4-dione

C9H11FN2O5 — CID 86579074

IUPAC5-fluoro-1-[[(1S,3S)-2,2,3-trihydroxycyclobutyl]methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C[C@@H]2C[C@H](O)C2(O)O)cc1F
InChIInChI=1S/C9H11FN2O5/c10-5-3-12(8(15)11-7(5)14)2-4-1-6(13)9(4,16)17/h3-4,6,13,16-17H,1-2H2,(H,11,14,15)/t4-,6-/m0/s1
InChIKeyWPQQZUQXNFQCBW-NJGYIYPDSA-N
MW246.19 g/mol
LogP-2.26
Rot. Bonds2

About 5-fluoro-1-[[(1S,3S)-2,2,3-trihydroxycyclobutyl]methyl]pyrimidine-2,4-dione

5-fluoro-1-[[(1S,3S)-2,2,3-trihydroxycyclobutyl]methyl]pyrimidine-2,4-dione (PubChem CID 86579074) has the molecular formula C9H11FN2O5 and a molecular weight of 246.19 g/mol. Its IUPAC name is 5-fluoro-1-[[(1S,3S)-2,2,3-trihydroxycyclobutyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[[(1S,3S)-2,2,3-trihydroxycyclobutyl]methyl]pyrimidine-2,4-dione
PubChem CID86579074
Molecular FormulaC9H11FN2O5
Molecular Weight246.19 g/mol
Exact Mass246.07
IUPAC Name5-fluoro-1-[[(1S,3S)-2,2,3-trihydroxycyclobutyl]methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C[C@@H]2C[C@H](O)C2(O)O)cc1F
InChIInChI=1S/C9H11FN2O5/c10-5-3-12(8(15)11-7(5)14)2-4-1-6(13)9(4,16)17/h3-4,6,13,16-17H,1-2H2,(H,11,14,15)/t4-,6-/m0/s1
InChIKeyWPQQZUQXNFQCBW-NJGYIYPDSA-N
XLogP-2.26
TPSA115.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 5-2.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[[(1R,2R,3S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxycyclobutyl]methyl]-5-fluoropyrimidine-2,4-dione
CID 102233391
5-Fluoro-1-[2-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
CID 57450860
5-Fluoro-1-[[3-(hydroxymethyl)cyclobutyl]methyl]pyrimidine-2,4-dione
CID 57565737
5-fluoro-1-[[(1S,3R)-2-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl]pyrimidine-2,4-dione
CID 57736231
5-fluoro-1-[(1S,2R)-2-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
CID 66739706
5-Fluoro-1-[cis-4-(hydroxymethyl)-cyclobutyl]uracil
CID 66739707
5-Fluoro-1-[2-(1-hydroxyethyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
CID 67910682
5-fluoro-1-[[(3R)-2-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl]pyrimidine-2,4-dione
CID 68068810
1-[(3R,4R)-3,5-dihydroxy-4-methoxypentyl]-5-fluoropyrimidine-2,4-dione
CID 117843343
5-Fluoro-1-[4-hydroxy-3,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123782850
1-[[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]methyl]-5-fluoropyrimidine-2,4-dione
CID 10445297
5-methyl-1-[[(1S,3S)-2,2,3-trihydroxycyclobutyl]methyl]pyrimidine-2,4-dione
CID 86579073

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[[(1S,3S)-2,2,3-trihydroxycyclobutyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[[(1S,3S)-2,2,3-trihydroxycyclobutyl]methyl]pyrimidine-2,4-dione (CID 86579074) is 5-fluoro-1-[[(1S,3S)-2,2,3-trihydroxycyclobutyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[[(1S,3S)-2,2,3-trihydroxycyclobutyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[[(1S,3S)-2,2,3-trihydroxycyclobutyl]methyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(C[C@@H]2C[C@H](O)C2(O)O)cc1F.
What is the InChIKey of 5-fluoro-1-[[(1S,3S)-2,2,3-trihydroxycyclobutyl]methyl]pyrimidine-2,4-dione?
The InChIKey is WPQQZUQXNFQCBW-NJGYIYPDSA-N. The full InChI is InChI=1S/C9H11FN2O5/c10-5-3-12(8(15)11-7(5)14)2-4-1-6(13)9(4,16)17/h3-4,6,13,16-17H,1-2H2,(H,11,14,15)/t4-,6-/m0/s1.
What are the key properties of 5-fluoro-1-[[(1S,3S)-2,2,3-trihydroxycyclobutyl]methyl]pyrimidine-2,4-dione?
5-fluoro-1-[[(1S,3S)-2,2,3-trihydroxycyclobutyl]methyl]pyrimidine-2,4-dione has a molecular weight of 246.19 g/mol, XLogP of -2.26, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[[(1S,3S)-2,2,3-trihydroxycyclobutyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 86579074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).