1-[[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]methyl]-5-fluoropyrimidine-2,4-dione

C10H13FN2O5 — CID 10445297

IUPAC1-[[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]methyl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C[C@@H]2O[C@H](CO)[C@H]2CO)cc1F
InChIInChI=1S/C10H13FN2O5/c11-6-1-13(10(17)12-9(6)16)2-7-5(3-14)8(4-15)18-7/h1,5,7-8,14-15H,2-4H2,(H,12,16,17)/t5-,7-,8+/m0/s1
InChIKeyNUKROUCFXDQRQL-APQOSEDMSA-N
MW260.22 g/mol
LogP-1.96
Rot. Bonds4

About 1-[[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]methyl]-5-fluoropyrimidine-2,4-dione

1-[[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]methyl]-5-fluoropyrimidine-2,4-dione (PubChem CID 10445297) has the molecular formula C10H13FN2O5 and a molecular weight of 260.22 g/mol. Its IUPAC name is 1-[[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]methyl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]methyl]-5-fluoropyrimidine-2,4-dione
PubChem CID10445297
Molecular FormulaC10H13FN2O5
Molecular Weight260.22 g/mol
Exact Mass260.08
IUPAC Name1-[[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]methyl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C[C@@H]2O[C@H](CO)[C@H]2CO)cc1F
InChIInChI=1S/C10H13FN2O5/c11-6-1-13(10(17)12-9(6)16)2-7-5(3-14)8(4-15)18-7/h1,5,7-8,14-15H,2-4H2,(H,12,16,17)/t5-,7-,8+/m0/s1
InChIKeyNUKROUCFXDQRQL-APQOSEDMSA-N
XLogP-1.96
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 5-1.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]methyl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]methyl]-5-fluoropyrimidine-2,4-dione (CID 10445297) is 1-[[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]methyl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]methyl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]methyl]-5-fluoropyrimidine-2,4-dione is O=c1[nH]c(=O)n(C[C@@H]2O[C@H](CO)[C@H]2CO)cc1F.
What is the InChIKey of 1-[[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]methyl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is NUKROUCFXDQRQL-APQOSEDMSA-N. The full InChI is InChI=1S/C10H13FN2O5/c11-6-1-13(10(17)12-9(6)16)2-7-5(3-14)8(4-15)18-7/h1,5,7-8,14-15H,2-4H2,(H,12,16,17)/t5-,7-,8+/m0/s1.
What are the key properties of 1-[[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]methyl]-5-fluoropyrimidine-2,4-dione?
1-[[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]methyl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 260.22 g/mol, XLogP of -1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]methyl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 10445297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).