1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione

C11H13FN2O5 — CID 72547948

IUPAC1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2C(F)=C(CCO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H13FN2O5/c12-7-5(2-4-15)9(17)10(18)8(7)14-3-1-6(16)13-11(14)19/h1,3,8-10,15,17-18H,2,4H2,(H,13,16,19)/t8-,9-,10+/m1/s1
InChIKeyJPBXHSVIQMAQEO-BBBLOLIVSA-N
MW272.23 g/mol
LogP-1.58
Rot. Bonds3

About 1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione

1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione (PubChem CID 72547948) has the molecular formula C11H13FN2O5 and a molecular weight of 272.23 g/mol. Its IUPAC name is 1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione
PubChem CID72547948
Molecular FormulaC11H13FN2O5
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2C(F)=C(CCO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H13FN2O5/c12-7-5(2-4-15)9(17)10(18)8(7)14-3-1-6(16)13-11(14)19/h1,3,8-10,15,17-18H,2,4H2,(H,13,16,19)/t8-,9-,10+/m1/s1
InChIKeyJPBXHSVIQMAQEO-BBBLOLIVSA-N
XLogP-1.58
TPSA115.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118944111
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 3007908
1-[(1R,2S,3S,4S)-4-fluoro-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 153342155
1-[(2R)-3-fluoro-4-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 101194318
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
1-[(1R,2S,3R,3aS,5R)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]pyrimidine-2,4-dione
CID 170342607
1-[(2R,3R,4S,5R)-2-deuterio-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121487529

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione (CID 72547948) is 1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2C(F)=C(CCO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione?
The InChIKey is JPBXHSVIQMAQEO-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H13FN2O5/c12-7-5(2-4-15)9(17)10(18)8(7)14-3-1-6(16)13-11(14)19/h1,3,8-10,15,17-18H,2,4H2,(H,13,16,19)/t8-,9-,10+/m1/s1.
What are the key properties of 1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione?
1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione has a molecular weight of 272.23 g/mol, XLogP of -1.58, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 72547948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).