3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C12H17FN2O5 — CID 16661562

IUPAC3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CC[18F])c1=O
InChIInChI=1S/C12H17FN2O5/c1-7-5-15(10-4-8(17)9(6-16)20-10)12(19)14(3-2-13)11(7)18/h5,8-10,16-17H,2-4,6H2,1H3/t8-,9+,10+/m0/s1/i13-1
InChIKeyRVLQFYYBTRTWOH-DJNSKVIRSA-N
MW287.28 g/mol
LogP-1.07
Rot. Bonds4

About 3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 16661562) has the molecular formula C12H17FN2O5 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID16661562
Molecular FormulaC12H17FN2O5
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CC[18F])c1=O
InChIInChI=1S/C12H17FN2O5/c1-7-5-15(10-4-8(17)9(6-16)20-10)12(19)14(3-2-13)11(7)18/h5,8-10,16-17H,2-4,6H2,1H3/t8-,9+,10+/m0/s1/i13-1
InChIKeyRVLQFYYBTRTWOH-DJNSKVIRSA-N
XLogP-1.07
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(6-(18F)fluorohexyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 24985532
3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175676863
3-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91075340
3-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-1-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25033490
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione
CID 118334097
3-(2-hydroxybutyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71350310
3-fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57213361
3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59760580
[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid
CID 174389603
2-[carboxymethyl-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethylsulfanyl]ethyl]amino]acetic acid
CID 101475492
3-[3-[2-(2,3-dihydroxypropyl)cyclopropyl]propyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 73355925

Frequently Asked Questions

What is the IUPAC name of 3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 16661562) is 3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CC[18F])c1=O.
What is the InChIKey of 3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is RVLQFYYBTRTWOH-DJNSKVIRSA-N. The full InChI is InChI=1S/C12H17FN2O5/c1-7-5-15(10-4-8(17)9(6-16)20-10)12(19)14(3-2-13)11(7)18/h5,8-10,16-17H,2-4,6H2,1H3/t8-,9+,10+/m0/s1/i13-1.
What are the key properties of 3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 287.28 g/mol, XLogP of -1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 16661562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).