5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-methyl-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione

C16H17BrN2O5 — CID 142642622

IUPAC5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-methyl-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)[C@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C16H17BrN2O5/c1-9-12(20)13(23-8-10-5-3-2-4-6-10)15(24-9)19-7-11(17)14(21)18-16(19)22/h2-7,9,12-13,15,20H,8H2,1H3,(H,18,21,22)/t9-,12-,13-,15-/m1/s1
InChIKeyKEIDAMJVVSHGFC-QGMIFYJMSA-N
MW397.23 g/mol
LogP1.16
Rot. Bonds4

About 5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-methyl-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione

5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-methyl-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 142642622) has the molecular formula C16H17BrN2O5 and a molecular weight of 397.23 g/mol. Its IUPAC name is 5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-methyl-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-methyl-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID142642622
Molecular FormulaC16H17BrN2O5
Molecular Weight397.23 g/mol
Exact Mass396.03
IUPAC Name5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-methyl-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)[C@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C16H17BrN2O5/c1-9-12(20)13(23-8-10-5-3-2-4-6-10)15(24-9)19-7-11(17)14(21)18-16(19)22/h2-7,9,12-13,15,20H,8H2,1H3,(H,18,21,22)/t9-,12-,13-,15-/m1/s1
InChIKeyKEIDAMJVVSHGFC-QGMIFYJMSA-N
XLogP1.16
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione
CID 101335357
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 13009443
5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 66760234
1-[(2R,3R,4S,5S)-5-(bromomethyl)-3-hydroxy-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70169760
1-[(2R,3aR,4R,5S,6R,6aR)-4,5-dihydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10896129
[(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 11123163
1-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile
CID 170172500
5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]pyrimidine-2,4-dione
CID 163065098
5-bromo-1-[(2R,4R,5R)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67126278
1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139092300
5-bromo-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 5271380

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-methyl-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-methyl-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 142642622) is 5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-methyl-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-methyl-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-methyl-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione is C[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)[C@H](OCc2ccccc2)[C@@H]1O.
What is the InChIKey of 5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-methyl-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is KEIDAMJVVSHGFC-QGMIFYJMSA-N. The full InChI is InChI=1S/C16H17BrN2O5/c1-9-12(20)13(23-8-10-5-3-2-4-6-10)15(24-9)19-7-11(17)14(21)18-16(19)22/h2-7,9,12-13,15,20H,8H2,1H3,(H,18,21,22)/t9-,12-,13-,15-/m1/s1.
What are the key properties of 5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-methyl-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione?
5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-methyl-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 397.23 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-methyl-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 142642622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).