[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate

C18H25N3O7 — CID 159910265

IUPAC[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate
SMILESCC[C@H]1O[C@@H](n2ccc(NC(C)=O)nc2=O)[C@@H](OC)C1OC(=O)CCC(C)=O
InChIInChI=1S/C18H25N3O7/c1-5-12-15(28-14(24)7-6-10(2)22)16(26-4)17(27-12)21-9-8-13(19-11(3)23)20-18(21)25/h8-9,12,15-17H,5-7H2,1-4H3,(H,19,20,23,25)/t12-,15?,16+,17-/m1/s1
InChIKeyNXCFHIHKOVDHCQ-VSYOVCOZSA-N
MW395.41 g/mol
LogP0.81
Rot. Bonds8

About [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate

[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate (PubChem CID 159910265) has the molecular formula C18H25N3O7 and a molecular weight of 395.41 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate
PubChem CID159910265
Molecular FormulaC18H25N3O7
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Name[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate
SMILESCC[C@H]1O[C@@H](n2ccc(NC(C)=O)nc2=O)[C@@H](OC)C1OC(=O)CCC(C)=O
InChIInChI=1S/C18H25N3O7/c1-5-12-15(28-14(24)7-6-10(2)22)16(26-4)17(27-12)21-9-8-13(19-11(3)23)20-18(21)25/h8-9,12,15-17H,5-7H2,1-4H3,(H,19,20,23,25)/t12-,15?,16+,17-/m1/s1
InChIKeyNXCFHIHKOVDHCQ-VSYOVCOZSA-N
XLogP0.81
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-[(2R,3S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130467437
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate
CID 174082385
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
[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-3-yl] acetate
CID 159365981
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate
CID 54357804
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-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 101011047
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] 4-oxopentanoate
CID 90208367
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 58756499
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
[5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate
CID 14750584

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate (CID 159910265) is [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate is CC[C@H]1O[C@@H](n2ccc(NC(C)=O)nc2=O)[C@@H](OC)C1OC(=O)CCC(C)=O.
What is the InChIKey of [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate?
The InChIKey is NXCFHIHKOVDHCQ-VSYOVCOZSA-N. The full InChI is InChI=1S/C18H25N3O7/c1-5-12-15(28-14(24)7-6-10(2)22)16(26-4)17(27-12)21-9-8-13(19-11(3)23)20-18(21)25/h8-9,12,15-17H,5-7H2,1-4H3,(H,19,20,23,25)/t12-,15?,16+,17-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate?
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate has a molecular weight of 395.41 g/mol, XLogP of 0.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 159910265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).