1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione

C12H15FN2O6 — CID 126723758

IUPAC1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC=CC[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(CO)[C@H]1O
InChIInChI=1S/C12H15FN2O6/c1-2-4-11(20)8(18)12(13,6-16)21-9(11)15-5-3-7(17)14-10(15)19/h2-3,5,8-9,16,18,20H,1,4,6H2,(H,14,17,19)/t8-,9+,11+,12+/m0/s1
InChIKeyOCVOSWMJOIFEPK-LUTQBAROSA-N
MW302.26 g/mol
LogP-1.61
Rot. Bonds4

About 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 126723758) has the molecular formula C12H15FN2O6 and a molecular weight of 302.26 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID126723758
Molecular FormulaC12H15FN2O6
Molecular Weight302.26 g/mol
Exact Mass302.09
IUPAC Name1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC=CC[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(CO)[C@H]1O
InChIInChI=1S/C12H15FN2O6/c1-2-4-11(20)8(18)12(13,6-16)21-9(11)15-5-3-7(17)14-10(15)19/h2-3,5,8-9,16,18,20H,1,4,6H2,(H,14,17,19)/t8-,9+,11+,12+/m0/s1
InChIKeyOCVOSWMJOIFEPK-LUTQBAROSA-N
XLogP-1.61
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
CID 175678014
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126723732
1-[(2R,3R,4S,5S)-5-ethyl-5-fluoro-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 163548006
1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163602182
1-[(3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118233305
1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 90251544
1-[(2R,3R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118019517
1-[(3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118594350
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 137381041
1-[(2S,5S)-5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118294231
1-[5-fluoro-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123897857

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione (CID 126723758) is 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione is C=CC[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(CO)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is OCVOSWMJOIFEPK-LUTQBAROSA-N. The full InChI is InChI=1S/C12H15FN2O6/c1-2-4-11(20)8(18)12(13,6-16)21-9(11)15-5-3-7(17)14-10(15)19/h2-3,5,8-9,16,18,20H,1,4,6H2,(H,14,17,19)/t8-,9+,11+,12+/m0/s1.
What are the key properties of 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 302.26 g/mol, XLogP of -1.61, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 126723758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).