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Biotin-PEG7-thiourea

CAT: 0127-BIPG2343Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BIPG2343Size:10 mg
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CAS Number
2353409-59-1
Purity
98%
Smiles
C1C2C (C (S1) CCCCC (=O) NCCOCCOCCOCCOCCOCCOCCOCCNC (=S) N) NC (=O) N2

Chemical Information

Biotin-PEG7-thiourea
CAS Number2353409-59-1
PubChem CID137700742
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-(carbamothioylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
Molecular FormulaC27H51N5O9S2
Molecular Weight653.9
XLogP-1.6
Topological Polar Surface Area230
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count29
Heavy Atom Count43
Formal Charge0
Complexity760
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=S)N)NC(=O)N2
InChI
InChI=1S/C27H51N5O9S2/c28-26(42)30-6-8-36-10-12-38-14-16-40-18-20-41-19-17-39-15-13-37-11-9-35-7-5-29-24(33)4-2-1-3-23-25-22(21-43-23)31-27(34)32-25/h22-23,25H,1-21H2,(H,29,33)(H3,28,30,42)(H2,31,32,34)/t22-,23-,25-/m0/s1
InChIKey
XEDXGIZYMTXNSC-LSQMVHIFSA-N
Chemical Structure
2D Structure
2D structure of Biotin-PEG7-thiourea
CAS: 2353409-59-1
CID: 137700742
Formula: C27H51N5O9S2
MW: 653.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight653.9
XLogP3-1.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count29
Exact Mass653.31282057
Monoisotopic Mass653.31282057
Topological Polar Surface Area230 Ų
Heavy Atom Count43
Formal Charge0
Complexity760
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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