Thiotepa Impurity 3

CAT: 1299-RM-T080903-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-T080903-02Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

121258-29-5

Synonyms

P, P-di (aziridin-1-yl) -N- (2-hydroxyethyl) phosphinothioic amide

Molecular Formula

C6H14N3OPS

Molecular Weight

207.23

Target Alternative Name

Thiotepa

Product Name Synonym

P, P-di (aziridin-1-yl) -N- (2-hydroxyethyl) phosphinothioic amide

Chemical Information

N-(2-Hydroxyethyl)-P,P-bisaziridinyl Thiophosphamide

CAS Number	121258-29-5
PubChem CID	85594840
IUPAC Name	2-[bis(aziridin-1-yl)phosphinothioylamino]ethanol
Molecular Formula	C6H14N3OPS
Molecular Weight	207.24
XLogP	0.2
Topological Polar Surface Area	70.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	12
Formal Charge	0
Complexity	201

SMILES

C1CN1P(=S)(NCCO)N2CC2

InChI

InChI=1S/C6H14N3OPS/c10-6-1-7-11(12,8-2-3-8)9-4-5-9/h10H,1-6H2,(H,7,12)

InChIKey

WFXDCORJIAABQB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 121258-29-5

CID: 85594840

Formula: C6H14N3OPS

MW: 207.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	207.24
XLogP3	0.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	207.05952025
Monoisotopic Mass	207.05952025
Topological Polar Surface Area	70.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	201
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes