4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one

C9H12BrN3O4 — CID 57305271

IUPAC4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CO)[C@H]2CO)cc1Br
InChIInChI=1S/C9H12BrN3O4/c10-5-1-13(9(16)12-7(5)11)8-4(2-14)6(3-15)17-8/h1,4,6,8,14-15H,2-3H2,(H2,11,12,16)/t4-,6-,8-/m1/s1
InChIKeyWAYOHUMGLFVUMQ-UEYSZJFGSA-N
MW306.12 g/mol
LogP-0.91
Rot. Bonds3

About 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one

4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one (PubChem CID 57305271) has the molecular formula C9H12BrN3O4 and a molecular weight of 306.12 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one
PubChem CID57305271
Molecular FormulaC9H12BrN3O4
Molecular Weight306.12 g/mol
Exact Mass305.00
IUPAC Name4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CO)[C@H]2CO)cc1Br
InChIInChI=1S/C9H12BrN3O4/c10-5-1-13(9(16)12-7(5)11)8-4(2-14)6(3-15)17-8/h1,4,6,8,14-15H,2-3H2,(H2,11,12,16)/t4-,6-,8-/m1/s1
InChIKeyWAYOHUMGLFVUMQ-UEYSZJFGSA-N
XLogP-0.91
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one with MolForge

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Related Compounds

4-amino-5-bromo-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 70465679
4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
CID 57076811
[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21322743
4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70562905
[[(2R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87535753
[[(2R,3S,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10218447
4-amino-5-chloro-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14308792
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335
4-amino-1-[5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 155454878
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 57309584
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride
CID 70465932
4-amino-1-[(2R,3S,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;hydrochloride
CID 70466663

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one (CID 57305271) is 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one is Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H]2CO)cc1Br.
What is the InChIKey of 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one?
The InChIKey is WAYOHUMGLFVUMQ-UEYSZJFGSA-N. The full InChI is InChI=1S/C9H12BrN3O4/c10-5-1-13(9(16)12-7(5)11)8-4(2-14)6(3-15)17-8/h1,4,6,8,14-15H,2-3H2,(H2,11,12,16)/t4-,6-,8-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one?
4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one has a molecular weight of 306.12 g/mol, XLogP of -0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one is sourced from PubChem (CID 57305271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).