5-(2-bromoethenyl)-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C11H14BrN3O5 — CID 90992637

IUPAC5-(2-bromoethenyl)-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESO=c1nc(NO)c(C=CBr)cn1[C@@H]1O[C@H](CO)CC1O
InChIInChI=1S/C11H14BrN3O5/c12-2-1-6-4-15(11(18)13-9(6)14-19)10-8(17)3-7(5-16)20-10/h1-2,4,7-8,10,16-17,19H,3,5H2,(H,13,14,18)/t7-,8?,10+/m0/s1
InChIKeyZAEILDGYYKZLQP-HKJUDDBKSA-N
MW348.15 g/mol
LogP0.05
Rot. Bonds4

About 5-(2-bromoethenyl)-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

5-(2-bromoethenyl)-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 90992637) has the molecular formula C11H14BrN3O5 and a molecular weight of 348.15 g/mol. Its IUPAC name is 5-(2-bromoethenyl)-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name5-(2-bromoethenyl)-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID90992637
Molecular FormulaC11H14BrN3O5
Molecular Weight348.15 g/mol
Exact Mass347.01
IUPAC Name5-(2-bromoethenyl)-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESO=c1nc(NO)c(C=CBr)cn1[C@@H]1O[C@H](CO)CC1O
InChIInChI=1S/C11H14BrN3O5/c12-2-1-6-4-15(11(18)13-9(6)14-19)10-8(17)3-7(5-16)20-10/h1-2,4,7-8,10,16-17,19H,3,5H2,(H,13,14,18)/t7-,8?,10+/m0/s1
InChIKeyZAEILDGYYKZLQP-HKJUDDBKSA-N
XLogP0.05
TPSA116.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one
CID 91152277
5-bromo-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 91351609
5-benzyl-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 91059486
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one
CID 91372645
(E)-3-[4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 87408355
[(2S,4R,5R)-4-acetyloxy-5-[4-(hydroxyamino)-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 87409193
1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-2-oxopyrimidine-5-carbaldehyde
CID 167521193
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one
CID 67459995
1-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 123150382
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidin-2-one
CID 67460533
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one
CID 67463831
(2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 171428870

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethenyl)-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 5-(2-bromoethenyl)-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 90992637) is 5-(2-bromoethenyl)-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 5-(2-bromoethenyl)-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 5-(2-bromoethenyl)-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is O=c1nc(NO)c(C=CBr)cn1[C@@H]1O[C@H](CO)CC1O.
What is the InChIKey of 5-(2-bromoethenyl)-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is ZAEILDGYYKZLQP-HKJUDDBKSA-N. The full InChI is InChI=1S/C11H14BrN3O5/c12-2-1-6-4-15(11(18)13-9(6)14-19)10-8(17)3-7(5-16)20-10/h1-2,4,7-8,10,16-17,19H,3,5H2,(H,13,14,18)/t7-,8?,10+/m0/s1.
What are the key properties of 5-(2-bromoethenyl)-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
5-(2-bromoethenyl)-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 348.15 g/mol, XLogP of 0.05, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethenyl)-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 90992637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).