1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

C12H17FN2O5 — CID 134348918

IUPAC1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@](C)(CO)[C@@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C12H17FN2O5/c1-6-3-15(11(19)14-9(6)18)10-8(13)12(2,5-17)7(4-16)20-10/h3,7-8,10,16-17H,4-5H2,1-2H3,(H,14,18,19)/t7-,8-,10-,12-/m1/s1
InChIKeyCNIDLQNJMBMSQJ-FWSPBBIJSA-N
MW288.28 g/mol
LogP-0.93
Rot. Bonds3

About 1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 134348918) has the molecular formula C12H17FN2O5 and a molecular weight of 288.28 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID134348918
Molecular FormulaC12H17FN2O5
Molecular Weight288.28 g/mol
Exact Mass288.11
IUPAC Name1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@](C)(CO)[C@@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C12H17FN2O5/c1-6-3-15(11(19)14-9(6)18)10-8(13)12(2,5-17)7(4-16)20-10/h3,7-8,10,16-17H,4-5H2,1-2H3,(H,14,18,19)/t7-,8-,10-,12-/m1/s1
InChIKeyCNIDLQNJMBMSQJ-FWSPBBIJSA-N
XLogP-0.93
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 147254506
1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57210036
1-[(1R,2R,4S,5S)-1-hydroxy-2-(hydroxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]-5-methylpyrimidine-2,4-dione
CID 11242666
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772
1-[(2R,5S)-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59278856
1-[(2R,3R,4R,5S)-4-(aminomethyl)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 5273626
chloromethane;1-[(3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 169190487
1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91136916
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
CID 23353423
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 134348918) is 1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](CO)[C@@](C)(CO)[C@@H]2F)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is CNIDLQNJMBMSQJ-FWSPBBIJSA-N. The full InChI is InChI=1S/C12H17FN2O5/c1-6-3-15(11(19)14-9(6)18)10-8(13)12(2,5-17)7(4-16)20-10/h3,7-8,10,16-17H,4-5H2,1-2H3,(H,14,18,19)/t7-,8-,10-,12-/m1/s1.
What are the key properties of 1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 288.28 g/mol, XLogP of -0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 134348918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).