4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one

C23H24BrN3O5 — CID 175943263

IUPAC4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n(C2OC(COCc3ccccc3)C(OCc3ccccc3)C2O)cc1Br
InChIInChI=1S/C23H24BrN3O5/c24-17-11-27(23(29)26-21(17)25)22-19(28)20(31-13-16-9-5-2-6-10-16)18(32-22)14-30-12-15-7-3-1-4-8-15/h1-11,18-20,22,28H,12-14H2,(H2,25,26,29)
InChIKeyBZUZHPSHLCOAIL-UHFFFAOYSA-N
MW502.37 g/mol
LogP2.65
Rot. Bonds8

About 4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 175943263) has the molecular formula C23H24BrN3O5 and a molecular weight of 502.37 g/mol. Its IUPAC name is 4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID175943263
Molecular FormulaC23H24BrN3O5
Molecular Weight502.37 g/mol
Exact Mass501.09
IUPAC Name4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n(C2OC(COCc3ccccc3)C(OCc3ccccc3)C2O)cc1Br
InChIInChI=1S/C23H24BrN3O5/c24-17-11-27(23(29)26-21(17)25)22-19(28)20(31-13-16-9-5-2-6-10-16)18(32-22)14-30-12-15-7-3-1-4-8-15/h1-11,18-20,22,28H,12-14H2,(H2,25,26,29)
InChIKeyBZUZHPSHLCOAIL-UHFFFAOYSA-N
XLogP2.65
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2,3-diol
CID 14139647
[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21322743
(2R,3R,4S,5R)-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-3-ol
CID 90477385
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 10962708
7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
CID 86586075
4-amino-5-bromo-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 70465679
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 175943263) is 4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1nc(=O)n(C2OC(COCc3ccccc3)C(OCc3ccccc3)C2O)cc1Br.
What is the InChIKey of 4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is BZUZHPSHLCOAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O5/c24-17-11-27(23(29)26-21(17)25)22-19(28)20(31-13-16-9-5-2-6-10-16)18(32-22)14-30-12-15-7-3-1-4-8-15/h1-11,18-20,22,28H,12-14H2,(H2,25,26,29).
What are the key properties of 4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 502.37 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 175943263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).