1-[(2R,3R,4R,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione

C26H26N2O9 — CID 22981520

IUPAC1-[(2R,3R,4R,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCOCCO[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](C(O)C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C26H26N2O9/c1-35-14-15-36-23-24(28-13-12-18(29)27-25(28)33)37-22(20(31)19(30)16-8-4-2-5-9-16)26(23,34)21(32)17-10-6-3-7-11-17/h2-13,20,22-24,31,34H,14-15H2,1H3,(H,27,29,33)/t20?,22-,23+,24-,26-/m1/s1
InChIKeyVYGHOYCDLGNDSH-HDIWWQCMSA-N
MW510.50 g/mol
LogP0.32
Rot. Bonds10

About 1-[(2R,3R,4R,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 22981520) has the molecular formula C26H26N2O9 and a molecular weight of 510.50 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID22981520
Molecular FormulaC26H26N2O9
Molecular Weight510.50 g/mol
Exact Mass510.16
IUPAC Name1-[(2R,3R,4R,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCOCCO[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](C(O)C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C26H26N2O9/c1-35-14-15-36-23-24(28-13-12-18(29)27-25(28)33)37-22(20(31)19(30)16-8-4-2-5-9-16)26(23,34)21(32)17-10-6-3-7-11-17/h2-13,20,22-24,31,34H,14-15H2,1H3,(H,27,29,33)/t20?,22-,23+,24-,26-/m1/s1
InChIKeyVYGHOYCDLGNDSH-HDIWWQCMSA-N
XLogP0.32
TPSA157.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4R,5S)-4-amino-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 168819412
1-[(2R,5S)-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70373655
1-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 100911070
2-[(2R,3R,4R,5R)-3,4-diacetyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 135122046
[(2R,3R,4R,5R)-2-[(1,1-dimethoxy-2,2,2-triphenylethoxy)methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-3-yl] acetate
CID 54226087
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-3-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10746074
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate
CID 67175751
[(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 98508069
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxy-2-methoxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 150413934
1-[(2R,5R)-4-fluoro-5-[1-hydroxy-2-(4-methoxyphenyl)-2-oxoethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 67647949
methyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate
CID 135012486

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione (CID 22981520) is 1-[(2R,3R,4R,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione is COCCO[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](C(O)C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is VYGHOYCDLGNDSH-HDIWWQCMSA-N. The full InChI is InChI=1S/C26H26N2O9/c1-35-14-15-36-23-24(28-13-12-18(29)27-25(28)33)37-22(20(31)19(30)16-8-4-2-5-9-16)26(23,34)21(32)17-10-6-3-7-11-17/h2-13,20,22-24,31,34H,14-15H2,1H3,(H,27,29,33)/t20?,22-,23+,24-,26-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 510.50 g/mol, XLogP of 0.32, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 22981520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).