4-amino-1-[(2S,3R,4S,5S)-5-ethyl-3-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C11H16FN3O3 — CID 91068912

IUPAC4-amino-1-[(2S,3R,4S,5S)-5-ethyl-3-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](F)[C@H]1CO
InChIInChI=1S/C11H16FN3O3/c1-2-7-6(5-16)9(12)10(18-7)15-4-3-8(13)14-11(15)17/h3-4,6-7,9-10,16H,2,5H2,1H3,(H2,13,14,17)/t6-,7-,9+,10-/m0/s1
InChIKeyJZMKKTVBOQVTTO-MFDQJXRNSA-N
MW257.27 g/mol
LogP0.08
Rot. Bonds3

About 4-amino-1-[(2S,3R,4S,5S)-5-ethyl-3-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2S,3R,4S,5S)-5-ethyl-3-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 91068912) has the molecular formula C11H16FN3O3 and a molecular weight of 257.27 g/mol. Its IUPAC name is 4-amino-1-[(2S,3R,4S,5S)-5-ethyl-3-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2S,3R,4S,5S)-5-ethyl-3-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID91068912
Molecular FormulaC11H16FN3O3
Molecular Weight257.27 g/mol
Exact Mass257.12
IUPAC Name4-amino-1-[(2S,3R,4S,5S)-5-ethyl-3-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](F)[C@H]1CO
InChIInChI=1S/C11H16FN3O3/c1-2-7-6(5-16)9(12)10(18-7)15-4-3-8(13)14-11(15)17/h3-4,6-7,9-10,16H,2,5H2,1H3,(H2,13,14,17)/t6-,7-,9+,10-/m0/s1
InChIKeyJZMKKTVBOQVTTO-MFDQJXRNSA-N
XLogP0.08
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-[(2R,4S,5R)-5-ethyl-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
CID 474673
4-Amino-1-((2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one
CID 71621353
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-propyloxolan-2-yl]pyrimidin-2-one
CID 71621666
4-amino-1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
CID 510998
1-(2,5-Dideoxy-2-fluoro-beta-D-arabinofuranosyl)cytosine
CID 515105
4-amino-1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
CID 23519662
2(1H)-pyrimidinone, 4-amino-1-[3-fluorotetrahydro-4-(hydroxymethyl)-2-furanyl]-
CID 485993
4-amino-1-[(2S,3R,4S)-3-fluoro-4-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
CID 485994
4-amino-1-[(2R,3R,4S)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]pyrimidin-2-one
CID 44313337
4-amino-1-[(2R,3R,5R)-3-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 44316494
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 71230185
2'-Deoxy-2'-ethylcytidine
CID 164108

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,3R,4S,5S)-5-ethyl-3-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2S,3R,4S,5S)-5-ethyl-3-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 91068912) is 4-amino-1-[(2S,3R,4S,5S)-5-ethyl-3-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2S,3R,4S,5S)-5-ethyl-3-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2S,3R,4S,5S)-5-ethyl-3-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is CC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](F)[C@H]1CO.
What is the InChIKey of 4-amino-1-[(2S,3R,4S,5S)-5-ethyl-3-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is JZMKKTVBOQVTTO-MFDQJXRNSA-N. The full InChI is InChI=1S/C11H16FN3O3/c1-2-7-6(5-16)9(12)10(18-7)15-4-3-8(13)14-11(15)17/h3-4,6-7,9-10,16H,2,5H2,1H3,(H2,13,14,17)/t6-,7-,9+,10-/m0/s1.
What are the key properties of 4-amino-1-[(2S,3R,4S,5S)-5-ethyl-3-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2S,3R,4S,5S)-5-ethyl-3-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 257.27 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,3R,4S,5S)-5-ethyl-3-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 91068912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).