2-Iminobiotin 5mg

CAT: 0628-A19175-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0628-A19175-5Size:5 mg

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CAS Number

13395-35-2

Chemical Information

2-Iminobiotin

RN given refers to parent cpd(3aS-(3aalpha,4beta,6aalpha))-isomer

CAS Number	13395-35-2
PubChem CID	128878
IUPAC Name	5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
Molecular Formula	C10H17N3O2S
Molecular Weight	243.33
XLogP	-0.2
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	16
Formal Charge	0
Complexity	308

SMILES

C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)N=C(N2)N

InChI

InChI=1S/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-/m0/s1

InChIKey

WWVANQJRLPIHNS-ZKWXMUAHSA-N

Chemical Structure

2D Structure

CAS: 13395-35-2

CID: 128878

Formula: C10H17N3O2S

MW: 243.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	243.33
XLogP3	-0.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	243.10414797
Monoisotopic Mass	243.10414797
Topological Polar Surface Area	113 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	308
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes