CAS 36327-91-0 | 2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carbaldehyde | CAS Number 36327-91-0

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36327-91-0 | 2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carbaldehyde

CAS No: 36327-91-0 Catalog No: AG003G62 MDL No:MFCD00466409

Product Description

Catalog Number:

AG003G62

Chemical Name:

2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carbaldehyde

CAS Number:

36327-91-0

Molecular Formula:

C5H4N2O3

Molecular Weight:

140.0969

MDL Number:

MFCD00466409

IUPAC Name:

2,4-dioxo-1H-pyrimidine-6-carbaldehyde

InChI:

InChI=1S/C5H4N2O3/c8-2-3-1-4(9)7-5(10)6-3/h1-2H,(H2,6,7,9,10)

InChI Key:

VUQNLIDVEFIQLP-UHFFFAOYSA-N

SMILES:

O=Cc1cc(=O)[nH]c(=O)[nH]1

UNII:

7IE4ID24Y6

NSC Number:

104159

Properties

Complexity:

231

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

140.022g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

140.098g/mol

Monoisotopic Mass:

140.022g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

75.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-1.5

Literature

Title	Journal
Impact of linker strain and flexibility in the design of a fragment-based inhibitor.	Nature chemical biology 20090601
Overcoming the inadequacy of X-ray powder diffraction in reliable hydrogen location with the aid of first principles calculations: crystal structure determination of orotaldehyde monohydrate.	The journal of physical chemistry. A 20090108
Weight gain in early life predicts risk of islet autoimmunity in children with a first-degree relative with type 1 diabetes.	Diabetes care 20090101