Name: Name:2-{1-benzyl-3-methyl-2,4,6-trioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}acetic acid
Brand: Angene
SKU: AG019HU5
Rating: 90 (10 reviews)

2-{1-benzyl-3-methyl-2,4,6-trioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}acetic acid

CAS No.:

726152-43-8

Catalog Number:

AG019HU5

Molecular Formula:

C16H15N3O5

Molecular Weight:

329.3074

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Product Description

Catalog Number:

AG019HU5

Chemical Name:

2-{1-benzyl-3-methyl-2,4,6-trioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}acetic acid

CAS Number:

726152-43-8

Molecular Formula:

C16H15N3O5

Molecular Weight:

329.3074

MDL Number:

MFCD03964578

IUPAC Name:

2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetic acid

InChI:

InChI=1S/C16H15N3O5/c1-18-15(23)12-10(7-11(20)21)14(22)17-13(12)19(16(18)24)8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,17,22)(H,20,21)

InChI Key:

NTANXJOWCZATGH-UHFFFAOYSA-N

SMILES:

OC(=O)CC1C(=O)Nc2c1c(=O)n(c(=O)n2Cc1ccccc1)C

Properties

Complexity:

636

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

329.101g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

329.312g/mol

Monoisotopic Mass:

329.101g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

107A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-0.5

Literature

Title	Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501