4-O-ethyl 1-O-methyl (Z)-2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-enedioate

C16H20N2O8 — CID 5274013

IUPAC4-O-ethyl 1-O-methyl (Z)-2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OC)c1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H20N2O8/c1-3-25-13(20)6-10(15(22)24-2)11-7-18(16(23)17-14(11)21)12-5-4-9(8-19)26-12/h6-7,9,12,19H,3-5,8H2,1-2H3,(H,17,21,23)/b10-6-/t9-,12+/m0/s1
InChIKeyCHXNGTYHVRIAGD-QGWPWEQESA-N
MW368.34 g/mol
LogP-0.67
Rot. Bonds6

About 4-O-ethyl 1-O-methyl (Z)-2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-enedioate

4-O-ethyl 1-O-methyl (Z)-2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-enedioate (PubChem CID 5274013) has the molecular formula C16H20N2O8 and a molecular weight of 368.34 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl (Z)-2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-enedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl (Z)-2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-enedioate
PubChem CID5274013
Molecular FormulaC16H20N2O8
Molecular Weight368.34 g/mol
Exact Mass368.12
IUPAC Name4-O-ethyl 1-O-methyl (Z)-2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OC)c1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H20N2O8/c1-3-25-13(20)6-10(15(22)24-2)11-7-18(16(23)17-14(11)21)12-5-4-9(8-19)26-12/h6-7,9,12,19H,3-5,8H2,1-2H3,(H,17,21,23)/b10-6-/t9-,12+/m0/s1
InChIKeyCHXNGTYHVRIAGD-QGWPWEQESA-N
XLogP-0.67
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-ethyl 1-O-methyl (Z)-2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(hydroxymethyl)oxolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 169201537
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;sulfanol
CID 177038919
methanol;methyl 2-[1-[5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetate
CID 169201569
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2H-triazole
CID 67930071
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propanoate
CID 67831429
[2-[1-[5-(2-methylbutyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] acetate
CID 138706175
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione;methanol
CID 178033550
5-(1,3-dioxolan-2-yl)-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70925341
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 164881982
1-[5-(2-hydroxyethyl)oxolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 139418563
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70261386
methyl (2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 11369613

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl (Z)-2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-enedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl (Z)-2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-enedioate (CID 5274013) is 4-O-ethyl 1-O-methyl (Z)-2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-enedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl (Z)-2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-enedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl (Z)-2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-enedioate is CCOC(=O)/C=C(\C(=O)OC)c1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 4-O-ethyl 1-O-methyl (Z)-2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-enedioate?
The InChIKey is CHXNGTYHVRIAGD-QGWPWEQESA-N. The full InChI is InChI=1S/C16H20N2O8/c1-3-25-13(20)6-10(15(22)24-2)11-7-18(16(23)17-14(11)21)12-5-4-9(8-19)26-12/h6-7,9,12,19H,3-5,8H2,1-2H3,(H,17,21,23)/b10-6-/t9-,12+/m0/s1.
What are the key properties of 4-O-ethyl 1-O-methyl (Z)-2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-enedioate?
4-O-ethyl 1-O-methyl (Z)-2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-enedioate has a molecular weight of 368.34 g/mol, XLogP of -0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl (Z)-2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-enedioate is sourced from PubChem (CID 5274013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).