(2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile

C10H9F2N3O5 — CID 175677764

IUPAC(2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@]1(CO)O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](F)[C@@H]1O
InChIInChI=1S/C10H9F2N3O5/c11-4-1-15(9(19)14-7(4)18)8-5(12)6(17)10(2-13,3-16)20-8/h1,5-6,8,16-17H,3H2,(H,14,18,19)/t5-,6-,8+,10+/m0/s1
InChIKeyJCTXDOQXKMKVJU-VBOXYBSHSA-N
MW289.19 g/mol
LogP-1.84
Rot. Bonds2

About (2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile

(2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 175677764) has the molecular formula C10H9F2N3O5 and a molecular weight of 289.19 g/mol. Its IUPAC name is (2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
PubChem CID175677764
Molecular FormulaC10H9F2N3O5
Molecular Weight289.19 g/mol
Exact Mass289.05
IUPAC Name(2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@]1(CO)O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](F)[C@@H]1O
InChIInChI=1S/C10H9F2N3O5/c11-4-1-15(9(19)14-7(4)18)8-5(12)6(17)10(2-13,3-16)20-8/h1,5-6,8,16-17H,3H2,(H,14,18,19)/t5-,6-,8+,10+/m0/s1
InChIKeyJCTXDOQXKMKVJU-VBOXYBSHSA-N
XLogP-1.84
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 5-1.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 123183815
1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 175678243
(2R,5R)-3-hydroxy-2-(hydroxymethyl)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 68992819
5-fluoro-1-[(2R,3S,4R,5S)-3-fluoro-5-(fluoromethyl)-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 170387842
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 174150744
5-(4-amino-2,5-difluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 25051462
5-chloro-1-[5-(difluoromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123912027
1-[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 176809485
4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 25050612
actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 59968642
1-(3,4-dihydroxy-5,5-dimethyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione
CID 20605137
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The IUPAC name of (2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile (CID 175677764) is (2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for (2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile is N#C[C@]1(CO)O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](F)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The InChIKey is JCTXDOQXKMKVJU-VBOXYBSHSA-N. The full InChI is InChI=1S/C10H9F2N3O5/c11-4-1-15(9(19)14-7(4)18)8-5(12)6(17)10(2-13,3-16)20-8/h1,5-6,8,16-17H,3H2,(H,14,18,19)/t5-,6-,8+,10+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
(2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 289.19 g/mol, XLogP of -1.84, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 175677764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).