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BIIB-513

CAT: 0013-GTR19198084-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198084-01Size:25 mg
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Description
BIIB-513
CAS Number
265986-98-9
Field of Research
Pharmacology & Drug Discovery
Smiles
O=C (NC (=N) N) C1=CC=C (C (=C1) S (=O) (=O) C) N2CCN (C (=O) C=3OC=CC3) CC2.O=S (=O) (O) C
Molecular Formula
C19H25N5O8S2
Molecular Weight
515.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Biib-513

structure in first source

CAS Number265986-98-9
PubChem CID6918374
IUPAC NameN-(diaminomethylidene)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methylsulfonylbenzamide;methanesulfonic acid
Molecular FormulaC19H25N5O8S2
Molecular Weight515.6
Topological Polar Surface Area223
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity846
SMILES
CS(=O)(=O)C1=C(C=CC(=C1)C(=O)N=C(N)N)N2CCN(CC2)C(=O)C3=CC=CO3.CS(=O)(=O)O
InChI
InChI=1S/C18H21N5O5S.CH4O3S/c1-29(26,27)15-11-12(16(24)21-18(19)20)4-5-13(15)22-6-8-23(9-7-22)17(25)14-3-2-10-28-14;1-5(2,3)4/h2-5,10-11H,6-9H2,1H3,(H4,19,20,21,24);1H3,(H,2,3,4)
InChIKey
CIZHNWRBNREPCL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Biib-513
CAS: 265986-98-9
CID: 6918374
Formula: C19H25N5O8S2
MW: 515.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight515.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass515.11445512
Monoisotopic Mass515.11445512
Topological Polar Surface Area223 Ų
Heavy Atom Count34
Formal Charge0
Complexity846
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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