(E)-3-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid

C12H14N2O7 — CID 67462484

IUPAC(E)-3-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn([C@@H]2O[C@H](CO)C[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O7/c15-5-7-3-8(16)11(21-7)14-4-6(1-2-9(17)18)10(19)13-12(14)20/h1-2,4,7-8,11,15-16H,3,5H2,(H,17,18)(H,13,19,20)/b2-1+/t7-,8+,11+/m0/s1
InChIKeyBBKLATWHEYCKMX-QEUZLVBKSA-N
MW298.25 g/mol
LogP-1.72
Rot. Bonds4

About (E)-3-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid

(E)-3-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid (PubChem CID 67462484) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is (E)-3-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
PubChem CID67462484
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name(E)-3-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn([C@@H]2O[C@H](CO)C[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O7/c15-5-7-3-8(16)11(21-7)14-4-6(1-2-9(17)18)10(19)13-12(14)20/h1-2,4,7-8,11,15-16H,3,5H2,(H,17,18)(H,13,19,20)/b2-1+/t7-,8+,11+/m0/s1
InChIKeyBBKLATWHEYCKMX-QEUZLVBKSA-N
XLogP-1.72
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 5-1.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 67460675
(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 13205980
3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 91043014
5-chloro-1-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14885922
1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-isocyanopyrimidine-2,4-dione
CID 58492856
1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione
CID 58492894
5-[(E)-2-chloroethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6441877
(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]prop-2-enoic acid
CID 23305935
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10490207
1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-chloroethenyl]pyrimidine-2,4-dione
CID 87409544
1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidine-2,4-dione
CID 91177606
methyl 3-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 71438737

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid (CID 67462484) is (E)-3-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cn([C@@H]2O[C@H](CO)C[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of (E)-3-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is BBKLATWHEYCKMX-QEUZLVBKSA-N. The full InChI is InChI=1S/C12H14N2O7/c15-5-7-3-8(16)11(21-7)14-4-6(1-2-9(17)18)10(19)13-12(14)20/h1-2,4,7-8,11,15-16H,3,5H2,(H,17,18)(H,13,19,20)/b2-1+/t7-,8+,11+/m0/s1.
What are the key properties of (E)-3-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid?
(E)-3-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 298.25 g/mol, XLogP of -1.72, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 67462484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).