[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate

C24H22N2O7 — CID 10961359

IUPAC[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESCc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C24H22N2O7/c1-15-13-25(24(31)26(21(15)28)22(29)16-8-4-2-5-9-16)20-12-18(19(14-27)32-20)33-23(30)17-10-6-3-7-11-17/h2-11,13,18-20,27H,12,14H2,1H3/t18-,19+,20+/m0/s1
InChIKeyAYGTXPWQTMVKIQ-XUVXKRRUSA-N
MW450.45 g/mol
LogP1.51
Rot. Bonds5

About [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate

[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate (PubChem CID 10961359) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
PubChem CID10961359
Molecular FormulaC24H22N2O7
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC Name[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESCc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C24H22N2O7/c1-15-13-25(24(31)26(21(15)28)22(29)16-8-4-2-5-9-16)20-12-18(19(14-27)32-20)33-23(30)17-10-6-3-7-11-17/h2-11,13,18-20,27H,12,14H2,1H3/t18-,19+,20+/m0/s1
InChIKeyAYGTXPWQTMVKIQ-XUVXKRRUSA-N
XLogP1.51
TPSA116.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate
CID 11260800
[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 11432871
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
3-benzoyl-1-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 14179364
3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 159861003
3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 57212411
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate
CID 173430874
1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 67912387
3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57316539
[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
CID 4979069
1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione
CID 50942260
[(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate
CID 58403785

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate (CID 10961359) is [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate is Cc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The InChIKey is AYGTXPWQTMVKIQ-XUVXKRRUSA-N. The full InChI is InChI=1S/C24H22N2O7/c1-15-13-25(24(31)26(21(15)28)22(29)16-8-4-2-5-9-16)20-12-18(19(14-27)32-20)33-23(30)17-10-6-3-7-11-17/h2-11,13,18-20,27H,12,14H2,1H3/t18-,19+,20+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate has a molecular weight of 450.45 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 10961359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).