4-O-[3-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate

C13H14N2O9 — CID 122667402

IUPAC4-O-[3-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(O)C(=O)OCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H14N2O9/c1-22-9(17)2-3-10(18)23-6-8(16)12(20)24-5-7-4-14-13(21)15-11(7)19/h2-4,8,16H,5-6H2,1H3,(H2,14,15,19,21)/b3-2+
InChIKeySPPBZFQYNRTMHN-NSCUHMNNSA-N
MW342.26 g/mol
LogP-2.26
Rot. Bonds7

About 4-O-[3-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate

4-O-[3-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122667402) has the molecular formula C13H14N2O9 and a molecular weight of 342.26 g/mol. Its IUPAC name is 4-O-[3-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122667402
Molecular FormulaC13H14N2O9
Molecular Weight342.26 g/mol
Exact Mass342.07
IUPAC Name4-O-[3-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(O)C(=O)OCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H14N2O9/c1-22-9(17)2-3-10(18)23-6-8(16)12(20)24-5-7-4-14-13(21)15-11(7)19/h2-4,8,16H,5-6H2,1H3,(H2,14,15,19,21)/b3-2+
InChIKeySPPBZFQYNRTMHN-NSCUHMNNSA-N
XLogP-2.26
TPSA164.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 5-2.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid
CID 122443719
4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664243
3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxypropanoic acid
CID 130387264
4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664244
[(E)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxopent-3-enyl] acetate
CID 121224175
ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 54607042
tert-butyl 2-amino-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoate
CID 167715233
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489
4-O-(2-hydroxy-3-oxo-3-pyrazol-1-ylpropyl) 1-O-methyl (E)-but-2-enedioate
CID 122664290
CID 158810794
CID 158810794
4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
CID 54428904
4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664242

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[3-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate (CID 122667402) is 4-O-[3-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[3-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[3-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(O)C(=O)OCc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 4-O-[3-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is SPPBZFQYNRTMHN-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H14N2O9/c1-22-9(17)2-3-10(18)23-6-8(16)12(20)24-5-7-4-14-13(21)15-11(7)19/h2-4,8,16H,5-6H2,1H3,(H2,14,15,19,21)/b3-2+.
What are the key properties of 4-O-[3-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[3-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 342.26 g/mol, XLogP of -2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122667402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).