ATB-BMPA

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CAT#:0926-EA18115-04Size:10 mg

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CAS Number

129461-18-3

Synonyms

4,4'-O-[2-[[4-[3- (Trifluoromethyl) -3H-diazirin-3-yl]benzoyl]amino]-1,3-propanediyl]bis-D-mannose;2-N-[4- (1-Azitrifluoroethyl) benzoyl ]-1,3-bis- (D-mannos-4-yloxy) -2-propylamine

MDL Number

MFCD00269921

Smiles

C1=CC (=CC=C1C (=O) NC (CO[C@@H]2[C@H] (O[C@H] (C (C2O) O) O) CO) CO[C@H]3[C@@H] ([C@H] ([C@@H] (OC3CO) O) O) O) C4 (N=N4) C (F) (F) F

Molecular Formula

C24H32F3N3O13

Molecular Weight

627.52 g/mol

Controlled

Chemical Information

2-N-(4-(1-azitrifluoroethyl)benzoyl)-1,3-bis-(mannos-4-yloxy)-2-propylamine

an azi-ethyl-benzoyl-propylamine with mannose attached at two locations of the propylamine

CAS Number	129461-18-3
PubChem CID	122117
IUPAC Name	N-[1,3-bis[[(2R,3R,4R,5S)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy]propan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
Molecular Formula	C24H32F3N3O13
Molecular Weight	627.5
XLogP	-4
Topological Polar Surface Area	268
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	19
Heavy Atom Count	43
Formal Charge	0
Complexity	894

SMILES

C1=CC(=CC=C1C(=O)NC(CO[C@H]([C@@H](CO)O)[C@@H]([C@@H](C=O)O)O)CO[C@H]([C@@H](CO)O)[C@@H]([C@@H](C=O)O)O)C2(N=N2)C(F)(F)F

InChI

InChI=1S/C24H32F3N3O13/c25-24(26,27)23(29-30-23)12-3-1-11(2-4-12)22(41)28-13(9-42-20(16(37)7-33)18(39)14(35)5-31)10-43-21(17(38)8-34)19(40)15(36)6-32/h1-6,13-21,33-40H,7-10H2,(H,28,41)/t14-,15-,16-,17-,18-,19-,20-,21-/m1/s1

InChIKey

BNNTXNQYYMQOJE-SHFKJJOWSA-N

Chemical Structure

2D Structure

CAS: 129461-18-3

CID: 122117

Formula: C24H32F3N3O13

MW: 627.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	627.5
XLogP3	-4
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	19
Exact Mass	627.18872257
Monoisotopic Mass	627.18872257
Topological Polar Surface Area	268 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	894
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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