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Reverse transcriptase-IN-1

CAT: 0127-BUP08830-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08830-02Size:10 mg
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CAS Number
2380001-43-2
Purity
=98%
Smiles
Cc1cc(\C=C\C#N)cc(c1Nc1nc(Nc2ccc(cc2)C#N)nc2ccccc12)[N+]([O-])=O

Chemical Information

Reverse transcriptase-IN-1
CAS Number2380001-43-2
PubChem CID139600333
IUPAC Name4-[[4-[4-[(E)-2-cyanoethenyl]-2-methyl-6-nitroanilino]quinazolin-2-yl]amino]benzonitrile
Molecular FormulaC25H17N7O2
Molecular Weight447.4
XLogP5.9
Topological Polar Surface Area143
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity831
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC3=CC=CC=C32)NC4=CC=C(C=C4)C#N)[N+](=O)[O-])/C=C/C#N
InChI
InChI=1S/C25H17N7O2/c1-16-13-18(5-4-12-26)14-22(32(33)34)23(16)30-24-20-6-2-3-7-21(20)29-25(31-24)28-19-10-8-17(15-27)9-11-19/h2-11,13-14H,1H3,(H2,28,29,30,31)/b5-4+
InChIKey
MNZKGXAFXCQSCG-SNAWJCMRSA-N
Chemical Structure
2D Structure
2D structure of Reverse transcriptase-IN-1
CAS: 2380001-43-2
CID: 139600333
Formula: C25H17N7O2
MW: 447.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.4
XLogP35.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass447.14437281
Monoisotopic Mass447.14437281
Topological Polar Surface Area143 Ų
Heavy Atom Count34
Formal Charge0
Complexity831
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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