ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate

C13H18N2O7 — CID 13023019

IUPACethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C13H18N2O7/c1-2-21-11(18)3-7-5-15(13(20)14-12(7)19)10-4-8(17)9(6-16)22-10/h5,8-10,16-17H,2-4,6H2,1H3,(H,14,19,20)/t8-,9+,10+/m0/s1
InChIKeyWHOFOQQSXDHXPS-IVZWLZJFSA-N
MW314.29 g/mol
LogP-1.72
Rot. Bonds5

About ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate

ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate (PubChem CID 13023019) has the molecular formula C13H18N2O7 and a molecular weight of 314.29 g/mol. Its IUPAC name is ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
PubChem CID13023019
Molecular FormulaC13H18N2O7
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Nameethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C13H18N2O7/c1-2-21-11(18)3-7-5-15(13(20)14-12(7)19)10-4-8(17)9(6-16)22-10/h5,8-10,16-17H,2-4,6H2,1H3,(H,14,19,20)/t8-,9+,10+/m0/s1
InChIKeyWHOFOQQSXDHXPS-IVZWLZJFSA-N
XLogP-1.72
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-1.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate with MolForge

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Related Compounds

methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 70567340
5-(ethoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 90863231
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
5-butyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67067016
5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030
5-(diethylaminomethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 131885942
5-(ethylsulfanylmethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6481569
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
N-butyl-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide
CID 121487482
5-(2-bromoethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22211374
methyl 2-[1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidin-5-yl]acetate
CID 87921480

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate (CID 13023019) is ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate is CCOC(=O)Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate?
The InChIKey is WHOFOQQSXDHXPS-IVZWLZJFSA-N. The full InChI is InChI=1S/C13H18N2O7/c1-2-21-11(18)3-7-5-15(13(20)14-12(7)19)10-4-8(17)9(6-16)22-10/h5,8-10,16-17H,2-4,6H2,1H3,(H,14,19,20)/t8-,9+,10+/m0/s1.
What are the key properties of ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate?
ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate has a molecular weight of 314.29 g/mol, XLogP of -1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate is sourced from PubChem (CID 13023019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).