[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite

C9H12BrN3O4 — CID 57150003

IUPAC[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite
SMILESNc1ccn([C@H]2CC(O)[C@@H](COBr)O2)c(=O)n1
InChIInChI=1S/C9H12BrN3O4/c10-16-4-6-5(14)3-8(17-6)13-2-1-7(11)12-9(13)15/h1-2,5-6,8,14H,3-4H2,(H2,11,12,15)/t5?,6-,8-/m1/s1
InChIKeyRCTFEMCSPVFITF-KYVYOHOSSA-N
MW306.12 g/mol
LogP-0.20
Rot. Bonds3

About [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite (PubChem CID 57150003) has the molecular formula C9H12BrN3O4 and a molecular weight of 306.12 g/mol. Its IUPAC name is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite.

Molecular Properties

Compound Name[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite
PubChem CID57150003
Molecular FormulaC9H12BrN3O4
Molecular Weight306.12 g/mol
Exact Mass305.00
IUPAC Name[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite
SMILESNc1ccn([C@H]2CC(O)[C@@H](COBr)O2)c(=O)n1
InChIInChI=1S/C9H12BrN3O4/c10-16-4-6-5(14)3-8(17-6)13-2-1-7(11)12-9(13)15/h1-2,5-6,8,14H,3-4H2,(H2,11,12,15)/t5?,6-,8-/m1/s1
InChIKeyRCTFEMCSPVFITF-KYVYOHOSSA-N
XLogP-0.20
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(methylperoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 18644771
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate
CID 71317334
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphate
CID 25323089
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
4-amino-1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 14133066
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 57011144
4-amino-1-[(2R,4S,5R)-5-[[amino(hydroxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 67722276
4-amino-1-[(2S,5S)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 59015693
[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 153405657
4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 150696636

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite?
The IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite (CID 57150003) is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite.
What is the SMILES notation for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite?
The canonical SMILES for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite is Nc1ccn([C@H]2CC(O)[C@@H](COBr)O2)c(=O)n1.
What is the InChIKey of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite?
The InChIKey is RCTFEMCSPVFITF-KYVYOHOSSA-N. The full InChI is InChI=1S/C9H12BrN3O4/c10-16-4-6-5(14)3-8(17-6)13-2-1-7(11)12-9(13)15/h1-2,5-6,8,14H,3-4H2,(H2,11,12,15)/t5?,6-,8-/m1/s1.
What are the key properties of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite?
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite has a molecular weight of 306.12 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite is sourced from PubChem (CID 57150003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).