JAK-IN-4 50mg

CAT: 0628-A20230-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0628-A20230-50Size:50 mg

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CAS Number

1400877-37-3

Chemical Information

CID 168011760

CAS Number	1400877-37-3
PubChem CID	168011760
Molecular Formula	C18H21N4Na2O6P
Molecular Weight	466.3
Topological Polar Surface Area	159
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Heavy Atom Count	31
Formal Charge	0
Complexity	613

SMILES

C[C@H]([C@@H](COP(=O)(O)O)NC1=C(C=NN2C1=CC(=C2)C3=CC=CC=C3)C(=O)N)O.[Na].[Na]

InChI

InChI=1S/C18H21N4O6P.2Na/c1-11(23)15(10-28-29(25,26)27)21-17-14(18(19)24)8-20-22-9-13(7-16(17)22)12-5-3-2-4-6-12;;/h2-9,11,15,21,23H,10H2,1H3,(H2,19,24)(H2,25,26,27);;/t11-,15-;;/m1../s1

InChIKey

REUMTSJHEHBDOB-XGVFAZNSSA-N

Chemical Structure

2D Structure

CAS: 1400877-37-3

CID: 168011760

Formula: C18H21N4Na2O6P

MW: 466.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	466.3
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	466.09940996
Monoisotopic Mass	466.09940996
Topological Polar Surface Area	159 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	613
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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JAK-IN-4 50mg

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