4-amino-5-bromo-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride

C9H12Br2ClN3O4 — CID 70465679

IUPAC4-amino-5-bromo-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
SMILESCl.Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2Br)cc1Br
InChIInChI=1S/C9H11Br2N3O4.ClH/c10-3-1-14(9(17)13-7(3)12)8-5(11)6(16)4(2-15)18-8;/h1,4-6,8,15-16H,2H2,(H2,12,13,17);1H/t4-,5-,6-,8-;/m1./s1
InChIKeyQIWHJDOICMHZMH-HCXTZZCQSA-N
MW421.47 g/mol
LogP0.02
Rot. Bonds2

About 4-amino-5-bromo-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride

4-amino-5-bromo-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride (PubChem CID 70465679) has the molecular formula C9H12Br2ClN3O4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 4-amino-5-bromo-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride.

Molecular Properties

Compound Name4-amino-5-bromo-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
PubChem CID70465679
Molecular FormulaC9H12Br2ClN3O4
Molecular Weight421.47 g/mol
Exact Mass418.89
IUPAC Name4-amino-5-bromo-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
SMILESCl.Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2Br)cc1Br
InChIInChI=1S/C9H11Br2N3O4.ClH/c10-3-1-14(9(17)13-7(3)12)8-5(11)6(16)4(2-15)18-8;/h1,4-6,8,15-16H,2H2,(H2,12,13,17);1H/t4-,5-,6-,8-;/m1./s1
InChIKeyQIWHJDOICMHZMH-HCXTZZCQSA-N
XLogP0.02
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one
CID 57305271
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335
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-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
CID 140676567
[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21322743
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 25241175
4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 514805
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
CID 71239319

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-bromo-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride?
The IUPAC name of 4-amino-5-bromo-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride (CID 70465679) is 4-amino-5-bromo-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride.
What is the SMILES notation for 4-amino-5-bromo-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride?
The canonical SMILES for 4-amino-5-bromo-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride is Cl.Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2Br)cc1Br.
What is the InChIKey of 4-amino-5-bromo-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride?
The InChIKey is QIWHJDOICMHZMH-HCXTZZCQSA-N. The full InChI is InChI=1S/C9H11Br2N3O4.ClH/c10-3-1-14(9(17)13-7(3)12)8-5(11)6(16)4(2-15)18-8;/h1,4-6,8,15-16H,2H2,(H2,12,13,17);1H/t4-,5-,6-,8-;/m1./s1.
What are the key properties of 4-amino-5-bromo-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride?
4-amino-5-bromo-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride has a molecular weight of 421.47 g/mol, XLogP of 0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-bromo-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride is sourced from PubChem (CID 70465679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).