1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C9H11BrN2O5 — CID 174539753

IUPAC1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2(Br)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C9H11BrN2O5/c10-9(3-5(14)6(4-13)17-9)12-2-1-7(15)11-8(12)16/h1-2,5-6,13-14H,3-4H2,(H,11,15,16)/t5-,6+,9?/m0/s1
InChIKeyBICGOULMPJLRQV-NSYCXJRNSA-N
MW307.10 g/mol
LogP-1.32
Rot. Bonds2

About 1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 174539753) has the molecular formula C9H11BrN2O5 and a molecular weight of 307.10 g/mol. Its IUPAC name is 1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID174539753
Molecular FormulaC9H11BrN2O5
Molecular Weight307.10 g/mol
Exact Mass305.99
IUPAC Name1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2(Br)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C9H11BrN2O5/c10-9(3-5(14)6(4-13)17-9)12-2-1-7(15)11-8(12)16/h1-2,5-6,13-14H,3-4H2,(H,11,15,16)/t5-,6+,9?/m0/s1
InChIKeyBICGOULMPJLRQV-NSYCXJRNSA-N
XLogP-1.32
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.10
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-2-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57017306
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-phenyloxolan-2-yl]pyrimidine-2,4-dione
CID 67021878
(2R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 91138165
N,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175888837
1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174596840
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-phenylsulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 67735428
1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67732608
1-[(2S,4S,5R)-2-[2-(2-chlorophenyl)acetyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70535705
[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 87666373
1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione
CID 122386656
1-[(2R,4R,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126618154
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-nitrosooxolan-2-yl]pyrimidine-2,4-dione
CID 151862657

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 174539753) is 1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn(C2(Br)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of 1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is BICGOULMPJLRQV-NSYCXJRNSA-N. The full InChI is InChI=1S/C9H11BrN2O5/c10-9(3-5(14)6(4-13)17-9)12-2-1-7(15)11-8(12)16/h1-2,5-6,13-14H,3-4H2,(H,11,15,16)/t5-,6+,9?/m0/s1.
What are the key properties of 1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 307.10 g/mol, XLogP of -1.32, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 174539753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).