5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione

C16H23FN2O12 — CID 22814532

IUPAC5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
SMILESO=c1c(F)cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H23FN2O12/c17-4-1-18(14-11(26)9(24)7(22)5(2-20)30-14)16(29)19(13(4)28)15-12(27)10(25)8(23)6(3-21)31-15/h1,5-12,14-15,20-27H,2-3H2/t5-,6-,7-,8-,9+,10+,11-,12-,14-,15-/m1/s1
InChIKeyRWZLJYJTSMEUIA-XZDSOUKRSA-N
MW454.36 g/mol
LogP-5.91
Rot. Bonds4

About 5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione

5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione (PubChem CID 22814532) has the molecular formula C16H23FN2O12 and a molecular weight of 454.36 g/mol. Its IUPAC name is 5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
PubChem CID22814532
Molecular FormulaC16H23FN2O12
Molecular Weight454.36 g/mol
Exact Mass454.12
IUPAC Name5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
SMILESO=c1c(F)cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H23FN2O12/c17-4-1-18(14-11(26)9(24)7(22)5(2-20)30-14)16(29)19(13(4)28)15-12(27)10(25)8(23)6(3-21)31-15/h1,5-12,14-15,20-27H,2-3H2/t5-,6-,7-,8-,9+,10+,11-,12-,14-,15-/m1/s1
InChIKeyRWZLJYJTSMEUIA-XZDSOUKRSA-N
XLogP-5.91
TPSA224.30 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500454.36
LogP ≤ 5-5.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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Related Compounds

1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-3-fluoropyrimidine-2,4-dione
CID 57018344
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(hydroxyamino)pyrimidin-2-one
CID 163541264
5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyrimidine-2,4-dione
CID 56607095
5-amino-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 125183085
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoropyrimidine-2,4-dione
CID 1817
5-amino-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7457383
2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-fluoro-2-oxo-4-pyridinyl]acetamide
CID 42638109
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-fluorophenyl)pyrimidine-2,4-dione
CID 11256203
(2R,4R,5R,6S)-11-fluoro-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 5276643
5-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 7272022
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione (CID 22814532) is 5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione is O=c1c(F)cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione?
The InChIKey is RWZLJYJTSMEUIA-XZDSOUKRSA-N. The full InChI is InChI=1S/C16H23FN2O12/c17-4-1-18(14-11(26)9(24)7(22)5(2-20)30-14)16(29)19(13(4)28)15-12(27)10(25)8(23)6(3-21)31-15/h1,5-12,14-15,20-27H,2-3H2/t5-,6-,7-,8-,9+,10+,11-,12-,14-,15-/m1/s1.
What are the key properties of 5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione?
5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione has a molecular weight of 454.36 g/mol, XLogP of -5.91, 4 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 22814532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).