5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyrimidine-2,4-dione

C11H13BrN2O6 — CID 56607095

IUPAC5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyrimidine-2,4-dione
SMILESC=Cn1c(=O)c(Br)cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1=O
InChIInChI=1S/C11H13BrN2O6/c1-2-13-9(18)5(12)3-14(11(13)19)10-8(17)7(16)6(4-15)20-10/h2-3,6-8,10,15-17H,1,4H2/t6-,7-,8+,10-/m1/s1
InChIKeyQHYCXFCHZXQHFG-BDNRQGISSA-N
MW349.14 g/mol
LogP-1.52
Rot. Bonds3

About 5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyrimidine-2,4-dione

5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyrimidine-2,4-dione (PubChem CID 56607095) has the molecular formula C11H13BrN2O6 and a molecular weight of 349.14 g/mol. Its IUPAC name is 5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyrimidine-2,4-dione
PubChem CID56607095
Molecular FormulaC11H13BrN2O6
Molecular Weight349.14 g/mol
Exact Mass348.00
IUPAC Name5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyrimidine-2,4-dione
SMILESC=Cn1c(=O)c(Br)cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1=O
InChIInChI=1S/C11H13BrN2O6/c1-2-13-9(18)5(12)3-14(11(13)19)10-8(17)7(16)6(4-15)20-10/h2-3,6-8,10,15-17H,1,4H2/t6-,7-,8+,10-/m1/s1
InChIKeyQHYCXFCHZXQHFG-BDNRQGISSA-N
XLogP-1.52
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-3-fluoropyrimidine-2,4-dione
CID 57018344
5-bromo-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 136766506
5-bromo-2-ethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one
CID 10992555
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione
CID 57260320
5-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;oxane
CID 68762751
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethenyl-2-sulfanylidenepyrimidin-4-one
CID 21456085
5-but-3-enyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21456101
5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 66760234
5-bromo-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 5271380
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 74395754
5-(2-bromophenyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 167432424

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyrimidine-2,4-dione (CID 56607095) is 5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyrimidine-2,4-dione is C=Cn1c(=O)c(Br)cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1=O.
What is the InChIKey of 5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyrimidine-2,4-dione?
The InChIKey is QHYCXFCHZXQHFG-BDNRQGISSA-N. The full InChI is InChI=1S/C11H13BrN2O6/c1-2-13-9(18)5(12)3-14(11(13)19)10-8(17)7(16)6(4-15)20-10/h2-3,6-8,10,15-17H,1,4H2/t6-,7-,8+,10-/m1/s1.
What are the key properties of 5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyrimidine-2,4-dione?
5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyrimidine-2,4-dione has a molecular weight of 349.14 g/mol, XLogP of -1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyrimidine-2,4-dione is sourced from PubChem (CID 56607095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).