5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione

C27H28N2O7 — CID 70356786

IUPAC5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCc1cn([C@H]2C[C@@](O)(C(=O)c3ccc(C)cc3)[C@@H](C(O)C(=O)c3ccc(C)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C27H28N2O7/c1-4-17-14-29(26(34)28-25(17)33)20-13-27(35,23(32)19-11-7-16(3)8-12-19)24(36-20)22(31)21(30)18-9-5-15(2)6-10-18/h5-12,14,20,22,24,31,35H,4,13H2,1-3H3,(H,28,33,34)/t20-,22?,24-,27-/m1/s1
InChIKeyBSARBFFQGFTAGH-FUBJGQDISA-N
MW492.53 g/mol
LogP1.86
Rot. Bonds7

About 5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione

5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 70356786) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is 5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID70356786
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCc1cn([C@H]2C[C@@](O)(C(=O)c3ccc(C)cc3)[C@@H](C(O)C(=O)c3ccc(C)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C27H28N2O7/c1-4-17-14-29(26(34)28-25(17)33)20-13-27(35,23(32)19-11-7-16(3)8-12-19)24(36-20)22(31)21(30)18-9-5-15(2)6-10-18/h5-12,14,20,22,24,31,35H,4,13H2,1-3H3,(H,28,33,34)/t20-,22?,24-,27-/m1/s1
InChIKeyBSARBFFQGFTAGH-FUBJGQDISA-N
XLogP1.86
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 18634906
1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54487916
1-[4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22555905
N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide
CID 57058563
[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 5280128
8-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]-6-methyl-2-methylsulfanyl-4-[2-(4-nitrophenyl)ethoxy]pteridin-7-one
CID 67727506
[3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-[4-(dipropylsulfamoyl)benzoyl]oxyacetyl]-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl] 4-(dipropylsulfamoyl)benzoate
CID 88740084
1-[(2R,4R,5R)-4-(2,2-dimethylpropanoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10639816
1-[(2R,4R,5S)-4-fluoro-4-hydroxy-5-[hydroxy(methylsulfonyl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54036663
1-[(2S,5S)-5-[(3S)-4-(2,6-dimethylphenyl)-3-hydroxybutyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione
CID 67898057
N-[[5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-methylbenzamide
CID 21158116
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-10-methyl-9H-acridine-9-carboxamide
CID 5275942

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 70356786) is 5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione is CCc1cn([C@H]2C[C@@](O)(C(=O)c3ccc(C)cc3)[C@@H](C(O)C(=O)c3ccc(C)cc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is BSARBFFQGFTAGH-FUBJGQDISA-N. The full InChI is InChI=1S/C27H28N2O7/c1-4-17-14-29(26(34)28-25(17)33)20-13-27(35,23(32)19-11-7-16(3)8-12-19)24(36-20)22(31)21(30)18-9-5-15(2)6-10-18/h5-12,14,20,22,24,31,35H,4,13H2,1-3H3,(H,28,33,34)/t20-,22?,24-,27-/m1/s1.
What are the key properties of 5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 492.53 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 70356786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).