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Broxuridine

C9H11BrN2O5 — CID 6035

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br
InChIInChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
InChIKeyWOVKYSAHUYNSMH-RRKCRQDMSA-N
MW307.10 g/mol
LogP-1.06
Rot. Bonds2

About Broxuridine

Broxuridine (PubChem CID 6035) has the molecular formula C9H11BrN2O5 and a molecular weight of 307.10 g/mol. Its IUPAC name is 5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound NameBroxuridine
PubChem CID6035
Molecular FormulaC9H11BrN2O5
Molecular Weight307.10 g/mol
Exact Mass305.99
IUPAC Name5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br
InChIInChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
InChIKeyWOVKYSAHUYNSMH-RRKCRQDMSA-N
XLogP-1.06
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 ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Thymidine
CID 5789
Uridine
CID 6029
Floxuridine
CID 5790
Idoxuridine
CID 5905
Deoxyuridine
CID 13712
Trifluridine
CID 6256
5-Fluorouridine
CID 9427
1-(2-Deoxypentofuranosyl)-4-hydroxy-5-methylpyrimidin-2(1H)-one
CID 1134

Frequently Asked Questions

What is the IUPAC name of Broxuridine?
The IUPAC name of Broxuridine (CID 6035) is 5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for Broxuridine?
The canonical SMILES for Broxuridine is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br.
What is the InChIKey of Broxuridine?
The InChIKey is WOVKYSAHUYNSMH-RRKCRQDMSA-N. The full InChI is InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1.
What are the key properties of Broxuridine?
Broxuridine has a molecular weight of 307.10 g/mol, XLogP of -1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Broxuridine is sourced from PubChem (CID 6035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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