5-bromo-1H-pyrimidine-2,4-dione;(3S,4R)-3,4,5-trihydroxypentanal

C9H13BrN2O6 — CID 88640439

IUPAC5-bromo-1H-pyrimidine-2,4-dione;(3S,4R)-3,4,5-trihydroxypentanal
SMILESO=CC[C@H](O)[C@H](O)CO.O=c1[nH]cc(Br)c(=O)[nH]1
InChIInChI=1S/C5H10O4.C4H3BrN2O2/c6-2-1-4(8)5(9)3-7;5-2-1-6-4(9)7-3(2)8/h2,4-5,7-9H,1,3H2;1H,(H2,6,7,8,9)/t4-,5+;/m0./s1
InChIKeyWYLZBTPZWVDBPQ-UYXJWNHNSA-N
MW325.12 g/mol
LogP-1.88
Rot. Bonds4

About 5-bromo-1H-pyrimidine-2,4-dione;(3S,4R)-3,4,5-trihydroxypentanal

5-bromo-1H-pyrimidine-2,4-dione;(3S,4R)-3,4,5-trihydroxypentanal (PubChem CID 88640439) has the molecular formula C9H13BrN2O6 and a molecular weight of 325.12 g/mol. Its IUPAC name is 5-bromo-1H-pyrimidine-2,4-dione;(3S,4R)-3,4,5-trihydroxypentanal.

Molecular Properties

Compound Name5-bromo-1H-pyrimidine-2,4-dione;(3S,4R)-3,4,5-trihydroxypentanal
PubChem CID88640439
Molecular FormulaC9H13BrN2O6
Molecular Weight325.12 g/mol
Exact Mass324.00
IUPAC Name5-bromo-1H-pyrimidine-2,4-dione;(3S,4R)-3,4,5-trihydroxypentanal
SMILESO=CC[C@H](O)[C@H](O)CO.O=c1[nH]cc(Br)c(=O)[nH]1
InChIInChI=1S/C5H10O4.C4H3BrN2O2/c6-2-1-4(8)5(9)3-7;5-2-1-6-4(9)7-3(2)8/h2,4-5,7-9H,1,3H2;1H,(H2,6,7,8,9)/t4-,5+;/m0./s1
InChIKeyWYLZBTPZWVDBPQ-UYXJWNHNSA-N
XLogP-1.88
TPSA143.48 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrimidine-2,4-dione;(3S,4R)-3,4,5-trihydroxypentanal?
The IUPAC name of 5-bromo-1H-pyrimidine-2,4-dione;(3S,4R)-3,4,5-trihydroxypentanal (CID 88640439) is 5-bromo-1H-pyrimidine-2,4-dione;(3S,4R)-3,4,5-trihydroxypentanal.
What is the SMILES notation for 5-bromo-1H-pyrimidine-2,4-dione;(3S,4R)-3,4,5-trihydroxypentanal?
The canonical SMILES for 5-bromo-1H-pyrimidine-2,4-dione;(3S,4R)-3,4,5-trihydroxypentanal is O=CC[C@H](O)[C@H](O)CO.O=c1[nH]cc(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-1H-pyrimidine-2,4-dione;(3S,4R)-3,4,5-trihydroxypentanal?
The InChIKey is WYLZBTPZWVDBPQ-UYXJWNHNSA-N. The full InChI is InChI=1S/C5H10O4.C4H3BrN2O2/c6-2-1-4(8)5(9)3-7;5-2-1-6-4(9)7-3(2)8/h2,4-5,7-9H,1,3H2;1H,(H2,6,7,8,9)/t4-,5+;/m0./s1.
What are the key properties of 5-bromo-1H-pyrimidine-2,4-dione;(3S,4R)-3,4,5-trihydroxypentanal?
5-bromo-1H-pyrimidine-2,4-dione;(3S,4R)-3,4,5-trihydroxypentanal has a molecular weight of 325.12 g/mol, XLogP of -1.88, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrimidine-2,4-dione;(3S,4R)-3,4,5-trihydroxypentanal is sourced from PubChem (CID 88640439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).