[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate

C22H34N4O7 — CID 174082385

IUPAC[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate
SMILESCCCCN(C)C(=O)CCC(=O)O[C@@H]1C(OC)[C@H](n2ccc(NC(C)=O)nc2=O)O[C@@H]1CC
InChIInChI=1S/C22H34N4O7/c1-6-8-12-25(4)17(28)9-10-18(29)33-19-15(7-2)32-21(20(19)31-5)26-13-11-16(23-14(3)27)24-22(26)30/h11,13,15,19-21H,6-10,12H2,1-5H3,(H,23,24,27,30)/t15-,19+,20?,21-/m1/s1
InChIKeyHLTKNWINUZPRPI-FBTBGZJPSA-N
MW466.54 g/mol
LogP1.47
Rot. Bonds11

About [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate

[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate (PubChem CID 174082385) has the molecular formula C22H34N4O7 and a molecular weight of 466.54 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate
PubChem CID174082385
Molecular FormulaC22H34N4O7
Molecular Weight466.54 g/mol
Exact Mass466.24
IUPAC Name[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate
SMILESCCCCN(C)C(=O)CCC(=O)O[C@@H]1C(OC)[C@H](n2ccc(NC(C)=O)nc2=O)O[C@@H]1CC
InChIInChI=1S/C22H34N4O7/c1-6-8-12-25(4)17(28)9-10-18(29)33-19-15(7-2)32-21(20(19)31-5)26-13-11-16(23-14(3)27)24-22(26)30/h11,13,15,19-21H,6-10,12H2,1-5H3,(H,23,24,27,30)/t15-,19+,20?,21-/m1/s1
InChIKeyHLTKNWINUZPRPI-FBTBGZJPSA-N
XLogP1.47
TPSA129.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate
CID 159910265
N-[1-[(2R,3S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130467437
N-[1-[(2R,3S,5S)-5-(hydroxymethyl)-3-methoxy-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130474505
N-[1-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 177291438
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 58756499
[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-3-yl] acetate
CID 159365981
S-[2-[2-[5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate
CID 76815617
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate
CID 54357804
[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 101011047
[5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate
CID 14750584
N-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 66793669
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 12773994

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate?
The IUPAC name of [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate (CID 174082385) is [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate?
The canonical SMILES for [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate is CCCCN(C)C(=O)CCC(=O)O[C@@H]1C(OC)[C@H](n2ccc(NC(C)=O)nc2=O)O[C@@H]1CC.
What is the InChIKey of [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate?
The InChIKey is HLTKNWINUZPRPI-FBTBGZJPSA-N. The full InChI is InChI=1S/C22H34N4O7/c1-6-8-12-25(4)17(28)9-10-18(29)33-19-15(7-2)32-21(20(19)31-5)26-13-11-16(23-14(3)27)24-22(26)30/h11,13,15,19-21H,6-10,12H2,1-5H3,(H,23,24,27,30)/t15-,19+,20?,21-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate?
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate has a molecular weight of 466.54 g/mol, XLogP of 1.47, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate is sourced from PubChem (CID 174082385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).