[(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate

C14H18BrN3O7S — CID 173088784

IUPAC[(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate
SMILESCC(=O)N[C@H]1C[C@H](n2cc(C=CBr)c(=O)[nH]c2=O)O[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C14H18BrN3O7S/c1-8(19)16-10-5-12(25-11(10)7-24-26(2,22)23)18-6-9(3-4-15)13(20)17-14(18)21/h3-4,6,10-12H,5,7H2,1-2H3,(H,16,19)(H,17,20,21)/t10-,11+,12+/m0/s1
InChIKeyHBXSSKHECLATPT-QJPTWQEYSA-N
MW452.28 g/mol
LogP-0.33
Rot. Bonds6

About [(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate

[(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate (PubChem CID 173088784) has the molecular formula C14H18BrN3O7S and a molecular weight of 452.28 g/mol. Its IUPAC name is [(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate
PubChem CID173088784
Molecular FormulaC14H18BrN3O7S
Molecular Weight452.28 g/mol
Exact Mass451.00
IUPAC Name[(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate
SMILESCC(=O)N[C@H]1C[C@H](n2cc(C=CBr)c(=O)[nH]c2=O)O[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C14H18BrN3O7S/c1-8(19)16-10-5-12(25-11(10)7-24-26(2,22)23)18-6-9(3-4-15)13(20)17-14(18)21/h3-4,6,10-12H,5,7H2,1-2H3,(H,16,19)(H,17,20,21)/t10-,11+,12+/m0/s1
InChIKeyHBXSSKHECLATPT-QJPTWQEYSA-N
XLogP-0.33
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.28
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate
CID 87478437
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxy-4-hydroxyoxolan-2-yl]methyl methanesulfonate
CID 118413055
N-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide
CID 68503374
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxolan-2-yl]methyl ethyl carbonate
CID 87478263
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
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate
CID 173430672
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 87477038
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate
CID 173431508
5-[(E)-2-bromoethenyl]-1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21157930
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 [(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate (CID 173088784) is [(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate is CC(=O)N[C@H]1C[C@H](n2cc(C=CBr)c(=O)[nH]c2=O)O[C@@H]1COS(C)(=O)=O.
What is the InChIKey of [(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate?
The InChIKey is HBXSSKHECLATPT-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H18BrN3O7S/c1-8(19)16-10-5-12(25-11(10)7-24-26(2,22)23)18-6-9(3-4-15)13(20)17-14(18)21/h3-4,6,10-12H,5,7H2,1-2H3,(H,16,19)(H,17,20,21)/t10-,11+,12+/m0/s1.
What are the key properties of [(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate?
[(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate has a molecular weight of 452.28 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 173088784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).