Name: Name:4-[[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)methyl]amino]benzoic acid
Brand: Angene
SKU: AG0033VS
Rating: 90 (10 reviews)

4-[[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)methyl]amino]benzoic acid

CAS No.:

7000-61-5

Catalog Number:

AG0033VS

Molecular Formula:

C15H15N5O4

Molecular Weight:

329.3107

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Product Description

Catalog Number:

AG0033VS

Chemical Name:

4-[[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)methyl]amino]benzoic acid

CAS Number:

7000-61-5

Molecular Formula:

C15H15N5O4

Molecular Weight:

329.3107

MDL Number:

MFCD22495143

IUPAC Name:

4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylamino]benzoic acid

InChI:

InChI=1S/C15H15N5O4/c1-19-12-11(13(21)20(2)15(19)24)17-10(18-12)7-16-9-5-3-8(4-6-9)14(22)23/h3-6,16H,7H2,1-2H3,(H,17,18)(H,22,23)

InChI Key:

ADUXQWIKSOSSDH-UHFFFAOYSA-N

SMILES:

OC(=O)c1ccc(cc1)NCc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C

NSC Number:

81750

Properties

Complexity:

534

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

329.112g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

329.316g/mol

Monoisotopic Mass:

329.112g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

119A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.7

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

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