1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

C9H11BrN2O6 — CID 22215976

IUPAC1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](C(O)Br)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H11BrN2O6/c10-7(16)6-4(14)5(15)8(18-6)12-2-1-3(13)11-9(12)17/h1-2,4-8,14-16H,(H,11,13,17)/t4-,5+,6-,7?,8+/m0/s1
InChIKeyGRJDAVSXJPWJNJ-RCYBNZJXSA-N
MW323.10 g/mol
LogP-2.13
Rot. Bonds2

About 1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 22215976) has the molecular formula C9H11BrN2O6 and a molecular weight of 323.10 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID22215976
Molecular FormulaC9H11BrN2O6
Molecular Weight323.10 g/mol
Exact Mass321.98
IUPAC Name1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](C(O)Br)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H11BrN2O6/c10-7(16)6-4(14)5(15)8(18-6)12-2-1-3(13)11-9(12)17/h1-2,4-8,14-16H,(H,11,13,17)/t4-,5+,6-,7?,8+/m0/s1
InChIKeyGRJDAVSXJPWJNJ-RCYBNZJXSA-N
XLogP-2.13
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.10
LogP ≤ 5-2.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59504113
1-[(2R,4S,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 91049641
1-[(2R,4R,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 59094298
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101420388
[(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid
CID 101079717
[bromo-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] dihydrogen phosphate
CID 141357421
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxy-2-methoxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 150413934
1-[(2R,3R,4S,5S)-5-[(R)-fluoro(methylsulfanyl)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 175676588
1-[(2R,3R,4S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70848340
disodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 90671478
1-[(2S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 57120564
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 22215976) is 1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](C(O)Br)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is GRJDAVSXJPWJNJ-RCYBNZJXSA-N. The full InChI is InChI=1S/C9H11BrN2O6/c10-7(16)6-4(14)5(15)8(18-6)12-2-1-3(13)11-9(12)17/h1-2,4-8,14-16H,(H,11,13,17)/t4-,5+,6-,7?,8+/m0/s1.
What are the key properties of 1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 323.10 g/mol, XLogP of -2.13, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 22215976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).