[(2R,3R,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate

C15H19BrN2O7 — CID 13267972

IUPAC[(2R,3R,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](Br)[C@@H]1OC(=O)CC
InChIInChI=1S/C15H19BrN2O7/c1-3-10(20)23-7-8-13(25-11(21)4-2)12(16)14(24-8)18-6-5-9(19)17-15(18)22/h5-6,8,12-14H,3-4,7H2,1-2H3,(H,17,19,22)/t8-,12-,13-,14-/m1/s1
InChIKeyNGLIYDLJNROMLW-HKSFMPNISA-N
MW419.23 g/mol
LogP0.47
Rot. Bonds6

About [(2R,3R,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate

[(2R,3R,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate (PubChem CID 13267972) has the molecular formula C15H19BrN2O7 and a molecular weight of 419.23 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate
PubChem CID13267972
Molecular FormulaC15H19BrN2O7
Molecular Weight419.23 g/mol
Exact Mass418.04
IUPAC Name[(2R,3R,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](Br)[C@@H]1OC(=O)CC
InChIInChI=1S/C15H19BrN2O7/c1-3-10(20)23-7-8-13(25-11(21)4-2)12(16)14(24-8)18-6-5-9(19)17-15(18)22/h5-6,8,12-14H,3-4,7H2,1-2H3,(H,17,19,22)/t8-,12-,13-,14-/m1/s1
InChIKeyNGLIYDLJNROMLW-HKSFMPNISA-N
XLogP0.47
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.23
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate
CID 101181117
bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate
CID 169087902
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate
CID 58978842
[(3S)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 2-chloroacetate
CID 145071312
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-bromoacetate
CID 3082267
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582
[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57495094
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160
[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
1-[(2S,4R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465356

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate?
The IUPAC name of [(2R,3R,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate (CID 13267972) is [(2R,3R,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate is CCC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](Br)[C@@H]1OC(=O)CC.
What is the InChIKey of [(2R,3R,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate?
The InChIKey is NGLIYDLJNROMLW-HKSFMPNISA-N. The full InChI is InChI=1S/C15H19BrN2O7/c1-3-10(20)23-7-8-13(25-11(21)4-2)12(16)14(24-8)18-6-5-9(19)17-15(18)22/h5-6,8,12-14H,3-4,7H2,1-2H3,(H,17,19,22)/t8-,12-,13-,14-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate?
[(2R,3R,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate has a molecular weight of 419.23 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate is sourced from PubChem (CID 13267972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).