[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate

C16H21BrN2O7 — CID 173431508

IUPAC[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate
SMILESCCCCOC(=O)OC[C@H]1O[C@@H](n2cc(C=CBr)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C16H21BrN2O7/c1-2-3-6-24-16(23)25-9-12-11(20)7-13(26-12)19-8-10(4-5-17)14(21)18-15(19)22/h4-5,8,11-13,20H,2-3,6-7,9H2,1H3,(H,18,21,22)/t11-,12+,13+/m0/s1
InChIKeyBWHDJAXPKNTWEC-YNEHKIRRSA-N
MW433.26 g/mol
LogP1.50
Rot. Bonds7

About [(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate

[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate (PubChem CID 173431508) has the molecular formula C16H21BrN2O7 and a molecular weight of 433.26 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate
PubChem CID173431508
Molecular FormulaC16H21BrN2O7
Molecular Weight433.26 g/mol
Exact Mass432.05
IUPAC Name[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate
SMILESCCCCOC(=O)OC[C@H]1O[C@@H](n2cc(C=CBr)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C16H21BrN2O7/c1-2-3-6-24-16(23)25-9-12-11(20)7-13(26-12)19-8-10(4-5-17)14(21)18-15(19)22/h4-5,8,11-13,20H,2-3,6-7,9H2,1H3,(H,18,21,22)/t11-,12+,13+/m0/s1
InChIKeyBWHDJAXPKNTWEC-YNEHKIRRSA-N
XLogP1.50
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate
CID 173430672
benzyl [(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl carbonate
CID 173430802
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxolan-2-yl]methyl ethyl carbonate
CID 87478263
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethyl)phosphinic acid
CID 6320071
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
disodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate
CID 88742553
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate
CID 175677241
[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate
CID 176513958
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-5-[(2-chloro-1-ethoxyethoxy)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 88726970
2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile
CID 87478214
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10435781

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate?
The IUPAC name of [(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate (CID 173431508) is [(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate.
What is the SMILES notation for [(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate?
The canonical SMILES for [(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate is CCCCOC(=O)OC[C@H]1O[C@@H](n2cc(C=CBr)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of [(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate?
The InChIKey is BWHDJAXPKNTWEC-YNEHKIRRSA-N. The full InChI is InChI=1S/C16H21BrN2O7/c1-2-3-6-24-16(23)25-9-12-11(20)7-13(26-12)19-8-10(4-5-17)14(21)18-15(19)22/h4-5,8,11-13,20H,2-3,6-7,9H2,1H3,(H,18,21,22)/t11-,12+,13+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate?
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate has a molecular weight of 433.26 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate is sourced from PubChem (CID 173431508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).