[(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate

C18H26N2O9 — CID 101268241

IUPAC[(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate
SMILESCCOCO[C@@H]1[C@H](O)[C@@H](COC(=O)CCC(C)=O)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H26N2O9/c1-4-26-9-28-15-14(23)12(8-27-13(22)6-5-11(3)21)29-17(15)20-7-10(2)16(24)19-18(20)25/h7,12,14-15,17,23H,4-6,8-9H2,1-3H3,(H,19,24,25)/t12-,14-,15-,17-/m1/s1
InChIKeyXNPYLMWDXSZBPY-DNNBLBMLSA-N
MW414.41 g/mol
LogP-0.61
Rot. Bonds10

About [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate

[(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate (PubChem CID 101268241) has the molecular formula C18H26N2O9 and a molecular weight of 414.41 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate
PubChem CID101268241
Molecular FormulaC18H26N2O9
Molecular Weight414.41 g/mol
Exact Mass414.16
IUPAC Name[(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate
SMILESCCOCO[C@@H]1[C@H](O)[C@@H](COC(=O)CCC(C)=O)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H26N2O9/c1-4-26-9-28-15-14(23)12(8-27-13(22)6-5-11(3)21)29-17(15)20-7-10(2)16(24)19-18(20)25/h7,12,14-15,17,23H,4-6,8-9H2,1-3H3,(H,19,24,25)/t12-,14-,15-,17-/m1/s1
InChIKeyXNPYLMWDXSZBPY-DNNBLBMLSA-N
XLogP-0.61
TPSA146.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate
CID 25016386
1-[(2R,3R,4R,5R)-3-(2-ethoxyethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69253780
[(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
CID 136898123
1-[(2R,3R,4R,5R)-5-[(1S)-1-deuterioethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88880674
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate
CID 70031758
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
1-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 155887099
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
1-[4-hydroxy-5-[[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90760765
1-[(2R,3R,4R,5R)-3-[2-(dimethylamino)propoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 20679384
1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91333940

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate?
The IUPAC name of [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate (CID 101268241) is [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate is CCOCO[C@@H]1[C@H](O)[C@@H](COC(=O)CCC(C)=O)O[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate?
The InChIKey is XNPYLMWDXSZBPY-DNNBLBMLSA-N. The full InChI is InChI=1S/C18H26N2O9/c1-4-26-9-28-15-14(23)12(8-27-13(22)6-5-11(3)21)29-17(15)20-7-10(2)16(24)19-18(20)25/h7,12,14-15,17,23H,4-6,8-9H2,1-3H3,(H,19,24,25)/t12-,14-,15-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate?
[(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate has a molecular weight of 414.41 g/mol, XLogP of -0.61, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate is sourced from PubChem (CID 101268241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).