(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-3-methoxypropanal

C11H14N2O7 — CID 130311727

IUPAC(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-3-methoxypropanal
SMILESCOC[C@](C=O)(CO)O[C@H](C=O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O7/c1-19-7-11(5-15,6-16)20-9(4-14)13-3-2-8(17)12-10(13)18/h2-5,9,16H,6-7H2,1H3,(H,12,17,18)/t9-,11+/m1/s1
InChIKeyPWEOCIOAZCMVFQ-KOLCDFICSA-N
MW286.24 g/mol
LogP-2.17
Rot. Bonds8

About (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-3-methoxypropanal

(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-3-methoxypropanal (PubChem CID 130311727) has the molecular formula C11H14N2O7 and a molecular weight of 286.24 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-3-methoxypropanal.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-3-methoxypropanal
PubChem CID130311727
Molecular FormulaC11H14N2O7
Molecular Weight286.24 g/mol
Exact Mass286.08
IUPAC Name(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-3-methoxypropanal
SMILESCOC[C@](C=O)(CO)O[C@H](C=O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O7/c1-19-7-11(5-15,6-16)20-9(4-14)13-3-2-8(17)12-10(13)18/h2-5,9,16H,6-7H2,1H3,(H,12,17,18)/t9-,11+/m1/s1
InChIKeyPWEOCIOAZCMVFQ-KOLCDFICSA-N
XLogP-2.17
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-2.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-3-methoxypropanal?
The IUPAC name of (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-3-methoxypropanal (CID 130311727) is (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-3-methoxypropanal.
What is the SMILES notation for (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-3-methoxypropanal?
The canonical SMILES for (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-3-methoxypropanal is COC[C@](C=O)(CO)O[C@H](C=O)n1ccc(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-3-methoxypropanal?
The InChIKey is PWEOCIOAZCMVFQ-KOLCDFICSA-N. The full InChI is InChI=1S/C11H14N2O7/c1-19-7-11(5-15,6-16)20-9(4-14)13-3-2-8(17)12-10(13)18/h2-5,9,16H,6-7H2,1H3,(H,12,17,18)/t9-,11+/m1/s1.
What are the key properties of (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-3-methoxypropanal?
(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-3-methoxypropanal has a molecular weight of 286.24 g/mol, XLogP of -2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-3-methoxypropanal is sourced from PubChem (CID 130311727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).