1-[(2S,3R)-2-fluoro-1,4-dihydroxy-3-methoxybutyl]pyrimidine-2,4-dione

C9H13FN2O5 — CID 90136220

IUPAC1-[(2S,3R)-2-fluoro-1,4-dihydroxy-3-methoxybutyl]pyrimidine-2,4-dione
SMILESCO[C@H](CO)[C@H](F)C(O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H13FN2O5/c1-17-5(4-13)7(10)8(15)12-3-2-6(14)11-9(12)16/h2-3,5,7-8,13,15H,4H2,1H3,(H,11,14,16)/t5-,7+,8?/m1/s1
InChIKeyXPKIYJZANRZSAP-RARYBDLZSA-N
MW248.21 g/mol
LogP-1.63
Rot. Bonds5

About 1-[(2S,3R)-2-fluoro-1,4-dihydroxy-3-methoxybutyl]pyrimidine-2,4-dione

1-[(2S,3R)-2-fluoro-1,4-dihydroxy-3-methoxybutyl]pyrimidine-2,4-dione (PubChem CID 90136220) has the molecular formula C9H13FN2O5 and a molecular weight of 248.21 g/mol. Its IUPAC name is 1-[(2S,3R)-2-fluoro-1,4-dihydroxy-3-methoxybutyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,3R)-2-fluoro-1,4-dihydroxy-3-methoxybutyl]pyrimidine-2,4-dione
PubChem CID90136220
Molecular FormulaC9H13FN2O5
Molecular Weight248.21 g/mol
Exact Mass248.08
IUPAC Name1-[(2S,3R)-2-fluoro-1,4-dihydroxy-3-methoxybutyl]pyrimidine-2,4-dione
SMILESCO[C@H](CO)[C@H](F)C(O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H13FN2O5/c1-17-5(4-13)7(10)8(15)12-3-2-6(14)11-9(12)16/h2-3,5,7-8,13,15H,4H2,1H3,(H,11,14,16)/t5-,7+,8?/m1/s1
InChIKeyXPKIYJZANRZSAP-RARYBDLZSA-N
XLogP-1.63
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-fluoro-1,4-dihydroxy-3-methoxybutyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,3R)-2-fluoro-1,4-dihydroxy-3-methoxybutyl]pyrimidine-2,4-dione (CID 90136220) is 1-[(2S,3R)-2-fluoro-1,4-dihydroxy-3-methoxybutyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,3R)-2-fluoro-1,4-dihydroxy-3-methoxybutyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,3R)-2-fluoro-1,4-dihydroxy-3-methoxybutyl]pyrimidine-2,4-dione is CO[C@H](CO)[C@H](F)C(O)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2S,3R)-2-fluoro-1,4-dihydroxy-3-methoxybutyl]pyrimidine-2,4-dione?
The InChIKey is XPKIYJZANRZSAP-RARYBDLZSA-N. The full InChI is InChI=1S/C9H13FN2O5/c1-17-5(4-13)7(10)8(15)12-3-2-6(14)11-9(12)16/h2-3,5,7-8,13,15H,4H2,1H3,(H,11,14,16)/t5-,7+,8?/m1/s1.
What are the key properties of 1-[(2S,3R)-2-fluoro-1,4-dihydroxy-3-methoxybutyl]pyrimidine-2,4-dione?
1-[(2S,3R)-2-fluoro-1,4-dihydroxy-3-methoxybutyl]pyrimidine-2,4-dione has a molecular weight of 248.21 g/mol, XLogP of -1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-fluoro-1,4-dihydroxy-3-methoxybutyl]pyrimidine-2,4-dione is sourced from PubChem (CID 90136220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).