Enpp-1-IN-12

CAT: 0607-BA8171-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0607-BA8171-5Size:5 mg

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

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CAS Number

2631703-41-6

Form

A solid

Molecular Formula

C16H18N6O3S

Molecular Weight

374.42

Shipping Conditions

Blue ice

Storage Conditions

4°C, desiccated and protect from light.

Chemical Information

Enpp-1-IN-12

CAS Number	2631703-41-6
PubChem CID	166565091
IUPAC Name	2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide
Molecular Formula	C16H18N6O3S
Molecular Weight	374.4
XLogP	2
Topological Polar Surface Area	164
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Heavy Atom Count	26
Formal Charge	0
Complexity	487

SMILES

CCC(C(=O)NC1=CC(=C(C=C1)O)OC)SC2=NC(=NC3=C2NC=N3)N

InChI

InChI=1S/C16H18N6O3S/c1-3-11(14(24)20-8-4-5-9(23)10(6-8)25-2)26-15-12-13(19-7-18-12)21-16(17)22-15/h4-7,11,23H,3H2,1-2H3,(H,20,24)(H3,17,18,19,21,22)

InChIKey

ZDCMJGUVFRHQEH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2631703-41-6

CID: 166565091

Formula: C16H18N6O3S

MW: 374.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	374.4
XLogP3	2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	374.11610963
Monoisotopic Mass	374.11610963
Topological Polar Surface Area	164 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	487
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes