1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one

C11H14FN3O6 — CID 69227302

IUPAC1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one
SMILESCC(=O)[C@@]1(n2cc(F)c(N)nc2=O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H14FN3O6/c1-4(17)11(8(19)7(18)6(3-16)21-11)15-2-5(12)9(13)14-10(15)20/h2,6-8,16,18-19H,3H2,1H3,(H2,13,14,20)/t6-,7-,8-,11-/m1/s1
InChIKeyXMLVUVZBLCEWRH-KCGFPETGSA-N
MW303.25 g/mol
LogP-2.68
Rot. Bonds3

About 1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one

1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one (PubChem CID 69227302) has the molecular formula C11H14FN3O6 and a molecular weight of 303.25 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one
PubChem CID69227302
Molecular FormulaC11H14FN3O6
Molecular Weight303.25 g/mol
Exact Mass303.09
IUPAC Name1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one
SMILESCC(=O)[C@@]1(n2cc(F)c(N)nc2=O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H14FN3O6/c1-4(17)11(8(19)7(18)6(3-16)21-11)15-2-5(12)9(13)14-10(15)20/h2,6-8,16,18-19H,3H2,1H3,(H2,13,14,20)/t6-,7-,8-,11-/m1/s1
InChIKeyXMLVUVZBLCEWRH-KCGFPETGSA-N
XLogP-2.68
TPSA147.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 5-2.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 141164748
4-amino-5-fluoro-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(methylamino)oxolan-2-yl]pyrimidin-2-one
CID 69036348
4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 66643426
1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one
CID 57110454
4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 70004236
2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
CID 142660893
1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 170162870
4-amino-5-fluoro-1-[(3S,4R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]pyrimidin-2-one
CID 170390515
[2-ethyl-2-(methoxymethyl)butyl] (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
CID 142660910
4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 142660888
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
4-amino-1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 67853956

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one?
The IUPAC name of 1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one (CID 69227302) is 1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one.
What is the SMILES notation for 1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one?
The canonical SMILES for 1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one is CC(=O)[C@@]1(n2cc(F)c(N)nc2=O)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one?
The InChIKey is XMLVUVZBLCEWRH-KCGFPETGSA-N. The full InChI is InChI=1S/C11H14FN3O6/c1-4(17)11(8(19)7(18)6(3-16)21-11)15-2-5(12)9(13)14-10(15)20/h2,6-8,16,18-19H,3H2,1H3,(H2,13,14,20)/t6-,7-,8-,11-/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one?
1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one has a molecular weight of 303.25 g/mol, XLogP of -2.68, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one is sourced from PubChem (CID 69227302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).