1-[(2R,5S)-2-azido-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione

C11H12BrN5O4 — CID 141200590

IUPAC1-[(2R,5S)-2-azido-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@]1(n2cc(/C=C/Br)c(=O)[nH]c2=O)CC[C@@H](CO)O1
InChIInChI=1S/C11H12BrN5O4/c12-4-2-7-5-17(10(20)14-9(7)19)11(15-16-13)3-1-8(6-18)21-11/h2,4-5,8,18H,1,3,6H2,(H,14,19,20)/b4-2+/t8-,11-/m0/s1
InChIKeyPTLIIEBAGZVACE-VZSOXXBDSA-N
MW358.15 g/mol
LogP0.99
Rot. Bonds4

About 1-[(2R,5S)-2-azido-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione

1-[(2R,5S)-2-azido-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione (PubChem CID 141200590) has the molecular formula C11H12BrN5O4 and a molecular weight of 358.15 g/mol. Its IUPAC name is 1-[(2R,5S)-2-azido-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5S)-2-azido-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
PubChem CID141200590
Molecular FormulaC11H12BrN5O4
Molecular Weight358.15 g/mol
Exact Mass357.01
IUPAC Name1-[(2R,5S)-2-azido-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@]1(n2cc(/C=C/Br)c(=O)[nH]c2=O)CC[C@@H](CO)O1
InChIInChI=1S/C11H12BrN5O4/c12-4-2-7-5-17(10(20)14-9(7)19)11(15-16-13)3-1-8(6-18)21-11/h2,4-5,8,18H,1,3,6H2,(H,14,19,20)/b4-2+/t8-,11-/m0/s1
InChIKeyPTLIIEBAGZVACE-VZSOXXBDSA-N
XLogP0.99
TPSA133.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-2-bromoethenyl]-1-[(2S,4S,5R)-2-chloro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 141200591
1-[(2S,5S)-2-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175251371
(2S,5S)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 68950724
1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 87305898
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
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-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175129818
5-[(E)-2-bromoethenyl]-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6439737
1-[(2S,5S)-5-(hydroxymethyl)-2-phenyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68866088
5-(2-bromoethenyl)-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 173088275
5-[(E)-2-bromoethenyl]-1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21157930
1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione
CID 90766663

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-2-azido-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5S)-2-azido-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione (CID 141200590) is 1-[(2R,5S)-2-azido-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5S)-2-azido-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5S)-2-azido-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione is [N-]=[N+]=N[C@]1(n2cc(/C=C/Br)c(=O)[nH]c2=O)CC[C@@H](CO)O1.
What is the InChIKey of 1-[(2R,5S)-2-azido-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione?
The InChIKey is PTLIIEBAGZVACE-VZSOXXBDSA-N. The full InChI is InChI=1S/C11H12BrN5O4/c12-4-2-7-5-17(10(20)14-9(7)19)11(15-16-13)3-1-8(6-18)21-11/h2,4-5,8,18H,1,3,6H2,(H,14,19,20)/b4-2+/t8-,11-/m0/s1.
What are the key properties of 1-[(2R,5S)-2-azido-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione?
1-[(2R,5S)-2-azido-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione has a molecular weight of 358.15 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-2-azido-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 141200590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).