[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate

C15H23BrN4O6 — CID 14775355

IUPAC[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate
SMILESCCNCCNCC(=O)O[C@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C15H23BrN4O6/c1-2-17-3-4-18-6-13(22)26-10-5-12(25-11(10)8-21)20-7-9(16)14(23)19-15(20)24/h7,10-12,17-18,21H,2-6,8H2,1H3,(H,19,23,24)/t10-,11+,12+/m0/s1
InChIKeyXVKPIWWEZDTNRI-QJPTWQEYSA-N
MW435.28 g/mol
LogP-1.31
Rot. Bonds9

About [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate

[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate (PubChem CID 14775355) has the molecular formula C15H23BrN4O6 and a molecular weight of 435.28 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate
PubChem CID14775355
Molecular FormulaC15H23BrN4O6
Molecular Weight435.28 g/mol
Exact Mass434.08
IUPAC Name[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate
SMILESCCNCCNCC(=O)O[C@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C15H23BrN4O6/c1-2-17-3-4-18-6-13(22)26-10-5-12(25-11(10)8-21)20-7-9(16)14(23)19-15(20)24/h7,10-12,17-18,21H,2-6,8H2,1H3,(H,19,23,24)/t10-,11+,12+/m0/s1
InChIKeyXVKPIWWEZDTNRI-QJPTWQEYSA-N
XLogP-1.31
TPSA134.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid
CID 21149031
[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate
CID 58021760
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 5301664
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 11898979
5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 57050849
5-bromo-1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 89322221
[(2S,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 101358083
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-azidobutanoate
CID 101494775
N-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyformamide
CID 88613065
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
4-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 167668198

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate?
The IUPAC name of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate (CID 14775355) is [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate.
What is the SMILES notation for [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate?
The canonical SMILES for [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate is CCNCCNCC(=O)O[C@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate?
The InChIKey is XVKPIWWEZDTNRI-QJPTWQEYSA-N. The full InChI is InChI=1S/C15H23BrN4O6/c1-2-17-3-4-18-6-13(22)26-10-5-12(25-11(10)8-21)20-7-9(16)14(23)19-15(20)24/h7,10-12,17-18,21H,2-6,8H2,1H3,(H,19,23,24)/t10-,11+,12+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate?
[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate has a molecular weight of 435.28 g/mol, XLogP of -1.31, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate is sourced from PubChem (CID 14775355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).