2-[(2R,3R,4R,5S)-5-(acetyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-nitrooxolan-3-yl]ethyl acetate

C16H21N3O9 — CID 10476044

IUPAC2-[(2R,3R,4R,5S)-5-(acetyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-nitrooxolan-3-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1[C@@H]([N+](=O)[O-])[C@@H](COC(C)=O)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C16H21N3O9/c1-8-6-18(16(23)17-14(8)22)15-11(4-5-26-9(2)20)13(19(24)25)12(28-15)7-27-10(3)21/h6,11-13,15H,4-5,7H2,1-3H3,(H,17,22,23)/t11-,12-,13-,15-/m1/s1
InChIKeyOWQHGCXAPVJESC-RGCMKSIDSA-N
MW399.36 g/mol
LogP-0.48
Rot. Bonds7

About 2-[(2R,3R,4R,5S)-5-(acetyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-nitrooxolan-3-yl]ethyl acetate

2-[(2R,3R,4R,5S)-5-(acetyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-nitrooxolan-3-yl]ethyl acetate (PubChem CID 10476044) has the molecular formula C16H21N3O9 and a molecular weight of 399.36 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S)-5-(acetyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-nitrooxolan-3-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(2R,3R,4R,5S)-5-(acetyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-nitrooxolan-3-yl]ethyl acetate
PubChem CID10476044
Molecular FormulaC16H21N3O9
Molecular Weight399.36 g/mol
Exact Mass399.13
IUPAC Name2-[(2R,3R,4R,5S)-5-(acetyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-nitrooxolan-3-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1[C@@H]([N+](=O)[O-])[C@@H](COC(C)=O)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C16H21N3O9/c1-8-6-18(16(23)17-14(8)22)15-11(4-5-26-9(2)20)13(19(24)25)12(28-15)7-27-10(3)21/h6,11-13,15H,4-5,7H2,1-3H3,(H,17,22,23)/t11-,12-,13-,15-/m1/s1
InChIKeyOWQHGCXAPVJESC-RGCMKSIDSA-N
XLogP-0.48
TPSA159.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S)-5-(acetyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-nitrooxolan-3-yl]ethyl acetate?
The IUPAC name of 2-[(2R,3R,4R,5S)-5-(acetyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-nitrooxolan-3-yl]ethyl acetate (CID 10476044) is 2-[(2R,3R,4R,5S)-5-(acetyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-nitrooxolan-3-yl]ethyl acetate.
What is the SMILES notation for 2-[(2R,3R,4R,5S)-5-(acetyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-nitrooxolan-3-yl]ethyl acetate?
The canonical SMILES for 2-[(2R,3R,4R,5S)-5-(acetyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-nitrooxolan-3-yl]ethyl acetate is CC(=O)OCC[C@@H]1[C@@H]([N+](=O)[O-])[C@@H](COC(C)=O)O[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(2R,3R,4R,5S)-5-(acetyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-nitrooxolan-3-yl]ethyl acetate?
The InChIKey is OWQHGCXAPVJESC-RGCMKSIDSA-N. The full InChI is InChI=1S/C16H21N3O9/c1-8-6-18(16(23)17-14(8)22)15-11(4-5-26-9(2)20)13(19(24)25)12(28-15)7-27-10(3)21/h6,11-13,15H,4-5,7H2,1-3H3,(H,17,22,23)/t11-,12-,13-,15-/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5S)-5-(acetyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-nitrooxolan-3-yl]ethyl acetate?
2-[(2R,3R,4R,5S)-5-(acetyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-nitrooxolan-3-yl]ethyl acetate has a molecular weight of 399.36 g/mol, XLogP of -0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5S)-5-(acetyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-nitrooxolan-3-yl]ethyl acetate is sourced from PubChem (CID 10476044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).