1V209

CAT: 0926-MSB44454-02Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-MSB44454-02Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1062444-54-5

Smiles

COCCOC1=NC (=C2C (=N1) N (C (=O) N2) CC3=CC=C (C=C3) C (=O) O) N

Molecular Formula

C16H17N5O5

Molecular Weight

359.34 g/mol

Controlled

Chemical Information

4-((6-Amino-2-(2-methoxyethoxy)-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl)benzoic acid

CAS Number	1062444-54-5
PubChem CID	58019867
IUPAC Name	4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid
Molecular Formula	C16H17N5O5
Molecular Weight	359.34
XLogP	0.2
Topological Polar Surface Area	140
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	26
Formal Charge	0
Complexity	513

SMILES

COCCOC1=NC(=C2C(=N1)N(C(=O)N2)CC3=CC=C(C=C3)C(=O)O)N

InChI

InChI=1S/C16H17N5O5/c1-25-6-7-26-15-19-12(17)11-13(20-15)21(16(24)18-11)8-9-2-4-10(5-3-9)14(22)23/h2-5H,6-8H2,1H3,(H,18,24)(H,22,23)(H2,17,19,20)

InChIKey

ATISKRYGYNSRNP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1062444-54-5

CID: 58019867

Formula: C16H17N5O5

MW: 359.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	359.34
XLogP3	0.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	359.12296866
Monoisotopic Mass	359.12296866
Topological Polar Surface Area	140 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	513
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BA6309-100	1V209
C06986-5mg	1V209 (TLR7 agonist T7)