ethyl (E)-3-[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-4-yl]prop-2-enoate

C14H18N2O8 — CID 46876696

IUPACethyl (E)-3-[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(=O)[nH]c(=O)n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H18N2O8/c1-2-23-10(19)4-3-7-5-9(18)15-14(22)16(7)13-12(21)11(20)8(6-17)24-13/h3-5,8,11-13,17,20-21H,2,6H2,1H3,(H,15,18,22)/b4-3+/t8-,11-,12-,13?/m1/s1
InChIKeySYDODRXPXZCBJN-HCEFWUBBSA-N
MW342.30 g/mol
LogP-2.28
Rot. Bonds5

About ethyl (E)-3-[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-4-yl]prop-2-enoate

ethyl (E)-3-[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-4-yl]prop-2-enoate (PubChem CID 46876696) has the molecular formula C14H18N2O8 and a molecular weight of 342.30 g/mol. Its IUPAC name is ethyl (E)-3-[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-4-yl]prop-2-enoate
PubChem CID46876696
Molecular FormulaC14H18N2O8
Molecular Weight342.30 g/mol
Exact Mass342.11
IUPAC Nameethyl (E)-3-[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(=O)[nH]c(=O)n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H18N2O8/c1-2-23-10(19)4-3-7-5-9(18)15-14(22)16(7)13-12(21)11(20)8(6-17)24-13/h3-5,8,11-13,17,20-21H,2,6H2,1H3,(H,15,18,22)/b4-3+/t8-,11-,12-,13?/m1/s1
InChIKeySYDODRXPXZCBJN-HCEFWUBBSA-N
XLogP-2.28
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 5-2.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbaldehyde
CID 59223240
ethyl (E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 13391740
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoropyrimidine-2,4-dione
CID 1817
ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
CID 52951013
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodopyrimidine-2,4-dione;[(2R,3R,5R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 159464581
6-(2-aminopropyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66721844
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidine-2,4-dione
CID 23268087
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nitropyrimidine-2,4-dione
CID 146316941
1-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;ethyl 3-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidine-4-carboxylate;ethyl 3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
CID 91467792
methyl 3-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 71438737
methyl 3-[1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 123526978
acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 23617674

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-4-yl]prop-2-enoate (CID 46876696) is ethyl (E)-3-[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1cc(=O)[nH]c(=O)n1C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of ethyl (E)-3-[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-4-yl]prop-2-enoate?
The InChIKey is SYDODRXPXZCBJN-HCEFWUBBSA-N. The full InChI is InChI=1S/C14H18N2O8/c1-2-23-10(19)4-3-7-5-9(18)15-14(22)16(7)13-12(21)11(20)8(6-17)24-13/h3-5,8,11-13,17,20-21H,2,6H2,1H3,(H,15,18,22)/b4-3+/t8-,11-,12-,13?/m1/s1.
What are the key properties of ethyl (E)-3-[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-4-yl]prop-2-enoate?
ethyl (E)-3-[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-4-yl]prop-2-enoate has a molecular weight of 342.30 g/mol, XLogP of -2.28, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-4-yl]prop-2-enoate is sourced from PubChem (CID 46876696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).