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

C15H21BrN2O11 — CID 163065098

IUPAC5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)cc1Br
InChIInChI=1S/C15H21BrN2O11/c16-4-1-18(15(26)17-12(4)25)13-10(24)11(6(3-20)27-13)29-14-9(23)8(22)7(21)5(2-19)28-14/h1,5-11,13-14,19-24H,2-3H2,(H,17,25,26)/t5-,6-,7-,8+,9-,10-,11+,13+,14-/m0/s1
InChIKeySLVUBEQZZWHSHM-LXYQTZFTSA-N
MW485.24 g/mol
LogP-4.27
Rot. Bonds5

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

5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 163065098) has the molecular formula C15H21BrN2O11 and a molecular weight of 485.24 g/mol. Its IUPAC name is 5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID163065098
Molecular FormulaC15H21BrN2O11
Molecular Weight485.24 g/mol
Exact Mass484.03
IUPAC Name5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)cc1Br
InChIInChI=1S/C15H21BrN2O11/c16-4-1-18(15(26)17-12(4)25)13-10(24)11(6(3-20)27-13)29-14-9(23)8(22)7(21)5(2-19)28-14/h1,5-11,13-14,19-24H,2-3H2,(H,17,25,26)/t5-,6-,7-,8+,9-,10-,11+,13+,14-/m0/s1
InChIKeySLVUBEQZZWHSHM-LXYQTZFTSA-N
XLogP-4.27
TPSA203.93 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500485.24
LogP ≤ 5-4.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

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
5-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;oxane
CID 68762751
5-amino-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 125183085
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrimidine-2,4-dione
CID 175677299
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487
5-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 7272022
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylpyrimidine-2,4-dione
CID 57263964
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101
5-chloro-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14308790

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]pyrimidine-2,4-dione (CID 163065098) is 5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)cc1Br.
What is the InChIKey of 5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is SLVUBEQZZWHSHM-LXYQTZFTSA-N. The full InChI is InChI=1S/C15H21BrN2O11/c16-4-1-18(15(26)17-12(4)25)13-10(24)11(6(3-20)27-13)29-14-9(23)8(22)7(21)5(2-19)28-14/h1,5-11,13-14,19-24H,2-3H2,(H,17,25,26)/t5-,6-,7-,8+,9-,10-,11+,13+,14-/m0/s1.
What are the key properties of 5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]pyrimidine-2,4-dione?
5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 485.24 g/mol, XLogP of -4.27, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 163065098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).