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2 Drugs in Development

2 Drugs in Development

Synopsis

ACTIVE PHARMA INGREDIENTS

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Also known as: 2-fucosyllactose - synthetic, W-202697, 2'-fucosyl-d-lactose, from human milk, >=98% (hpae/pad), (3r,4r,5s,6r)-5-((2s,3r,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2r,3s,4r,5s,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yloxy)tetrahydro-2h-pyran-2-yloxy)-6-(hydroxymethyl)tetrahydro-2h-pyran-2,3,4-triol

Molecular Formula

C₁₈H₃₂O₁₅

Molecular Weight

488.4 g/mol

InChI Key

SNFSYLYCDAVZGP-ZTFPOLCTSA-N

1 2D Structure

2-Fucosyllactose-Synthetic

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2.1.2 InChI

InChI=1S/C18H32O15/c1-4-7(21)9(23)13(27)17(29-4)33-15-10(24)8(22)5(2-19)31-18(15)32-14-6(3-20)30-16(28)12(26)11(14)25/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13-,14+,15+,16?,17+,18-/m0/s1

2.1.3 InChI Key

SNFSYLYCDAVZGP-ZTFPOLCTSA-N

2.1.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O)O

2.1.5 Isomeric SMILES

C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2-fucosyllactose - Synthetic

2. W-202697

3. 2'-fucosyl-d-lactose, From Human Milk, >=98% (hpae/pad)

4. (3r,4r,5s,6r)-5-((2s,3r,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2r,3s,4r,5s,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yloxy)tetrahydro-2h-pyran-2-yloxy)-6-(hydroxymethyl)tetrahydro-2h-pyran-2,3,4-triol

2.3 Create Date

2007-07-16

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₃₂O₁₅
Molecular Weight	488.4 g/mol
XLogP3	-5.8
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	6
Exact Mass	488.17412031 g/mol
Monoisotopic Mass	488.17412031 g/mol
Topological Polar Surface Area	248 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	626
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1