5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(4-propan-2-ylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C21H25BrN2O6 — CID 22855709

IUPAC5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(4-propan-2-ylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)c1ccc(COC[C@H]2O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C21H25BrN2O6/c1-12(2)14-5-3-13(4-6-14)10-29-11-16-17(25)18(26)20(30-16)24-9-15(7-8-22)19(27)23-21(24)28/h3-9,12,16-18,20,25-26H,10-11H2,1-2H3,(H,23,27,28)/b8-7+/t16-,17-,18+,20-/m1/s1
InChIKeyAQLOGPBXSLDDMO-UEFJPRQNSA-N
MW481.34 g/mol
LogP1.86
Rot. Bonds7

About 5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(4-propan-2-ylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(4-propan-2-ylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 22855709) has the molecular formula C21H25BrN2O6 and a molecular weight of 481.34 g/mol. Its IUPAC name is 5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(4-propan-2-ylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(4-propan-2-ylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID22855709
Molecular FormulaC21H25BrN2O6
Molecular Weight481.34 g/mol
Exact Mass480.09
IUPAC Name5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(4-propan-2-ylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)c1ccc(COC[C@H]2O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C21H25BrN2O6/c1-12(2)14-5-3-13(4-6-14)10-29-11-16-17(25)18(26)20(30-16)24-9-15(7-8-22)19(27)23-21(24)28/h3-9,12,16-18,20,25-26H,10-11H2,1-2H3,(H,23,27,28)/b8-7+/t16-,17-,18+,20-/m1/s1
InChIKeyAQLOGPBXSLDDMO-UEFJPRQNSA-N
XLogP1.86
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(Z)-2-bromoethenyl]-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175129818
5-[(E)-2-bromoethenyl]-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6439737
5-(2-bromoethenyl)-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 500919
5-[(E)-2-bromoethenyl]-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20842441
1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
CID 5274689
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxy-4-hydroxyoxolan-2-yl]methyl methanesulfonate
CID 118413055
1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-prop-1-enyl]pyrimidine-2,4-dione
CID 70951619
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-prop-1-enyl]pyrimidine-2,4-dione
CID 102462626
5-(2-bromoethenyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 54322596
5-[(E)-2-chloroethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6441877
methyl 3-[1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 123526978
methyl 3-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 71438737

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(4-propan-2-ylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(4-propan-2-ylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 22855709) is 5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(4-propan-2-ylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(4-propan-2-ylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(4-propan-2-ylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is CC(C)c1ccc(COC[C@H]2O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of 5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(4-propan-2-ylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is AQLOGPBXSLDDMO-UEFJPRQNSA-N. The full InChI is InChI=1S/C21H25BrN2O6/c1-12(2)14-5-3-13(4-6-14)10-29-11-16-17(25)18(26)20(30-16)24-9-15(7-8-22)19(27)23-21(24)28/h3-9,12,16-18,20,25-26H,10-11H2,1-2H3,(H,23,27,28)/b8-7+/t16-,17-,18+,20-/m1/s1.
What are the key properties of 5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(4-propan-2-ylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(4-propan-2-ylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 481.34 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(4-propan-2-ylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 22855709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).