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Myosin V-IN-1

CAT: 0127-BUP12463-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12463-01Size:5 mg
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CAS Number
1259177-59-7
Purity
=95%
Smiles
N(C=1N=C2C(C(=NN2)C3=CC=C(C=C3)N4CCOCC4)=CN1)C5=CC(CSC6=CC(C(O)=O)=CC=C6)=CC=C5

Chemical Information

Myosin V-IN-1
CAS Number1259177-59-7
PubChem CID49871791
IUPAC Name3-[[3-[[3-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methylsulfanyl]benzoic acid
Molecular FormulaC29H26N6O3S
Molecular Weight538.6
XLogP5
Topological Polar Surface Area142
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity795
SMILES
C1COCCN1C2=CC=C(C=C2)C3=C4C=NC(=NC4=NN3)NC5=CC=CC(=C5)CSC6=CC=CC(=C6)C(=O)O
InChI
InChI=1S/C29H26N6O3S/c36-28(37)21-4-2-6-24(16-21)39-18-19-3-1-5-22(15-19)31-29-30-17-25-26(33-34-27(25)32-29)20-7-9-23(10-8-20)35-11-13-38-14-12-35/h1-10,15-17H,11-14,18H2,(H,36,37)(H2,30,31,32,33,34)
InChIKey
JTMFLTNSCRPRHU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Myosin V-IN-1
CAS: 1259177-59-7
CID: 49871791
Formula: C29H26N6O3S
MW: 538.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight538.6
XLogP35
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass538.17870989
Monoisotopic Mass538.17870989
Topological Polar Surface Area142 Ų
Heavy Atom Count39
Formal Charge0
Complexity795
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes