Also known as: 4419-94-7, 4-nitrophenyl beta-lactoside, P-nitrophenylbeta-d-lactopyranoside, P-nitrophenyl-beta-d-lactoside, 4-nitrophenyl beta-d-lactopyranoside, (2s,3r,4s,5r,6r)-2-[(2r,3s,4r,5r,6s)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Molecular Formula

C₁₈H₂₅NO₁₃

Molecular Weight

463.4 g/mol

InChI Key

IAYJZWFYUSNIPN-MUKCROHVSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2.1.2 InChI

InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11+,12+,13-,14-,15-,16-,17-,18+/m1/s1

2.1.3 InChI Key

IAYJZWFYUSNIPN-MUKCROHVSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O

2.1.5 Isomeric SMILES

C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4419-94-7

2. 4-nitrophenyl Beta-lactoside

3. P-nitrophenylbeta-d-lactopyranoside

4. P-nitrophenyl-beta-d-lactoside

5. 4-nitrophenyl Beta-d-lactopyranoside

6. (2s,3r,4s,5r,6r)-2-[(2r,3s,4r,5r,6s)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

7. 4-nitrophenyl B-d-lactopyranoside

8. 4-nitrophenyl Beta-d-lactoside

9. P-nitrophenyl Beta-lactoside

10. Schembl7958085

11. Chebi:90260

12. Dtxsid001310117

13. Mfcd00069843

14. Zinc44021709

15. 4-nitrophenyl Beta -d-lactopyranoside

16. Akos030242106

17. S12130

18. P-nitrophenyl-beta-d-lactopyranoside

19. 4-nitrophenyl

20. A-d-lactopyranoside, 98%

21. Beta-d-gal-(1->4)-beta-d-glc-o-pnp

22. Beta-d-galp-(1->4)-beta-d-glcp-o-pnp

23. Q27162436

24. 4-nitrophenyl Beta-d-galactosyl-(1->4)-beta-d-glucoside

25. 4-nitrophenyl 4-o-(b-d-galactopyranosyl)-b-d-glucopyranoside

26. 4-nitrophenyl 4-o-beta-d-galactopyranosyl-beta-d-glucopyranoside

27. 4-nitrophenyl Beta-d-galactopyranosyl-(1->4)-beta-d-glucopyranoside

28. (2s,3r,4s,5r,6r)-2-((2r,3s,4r,5r,6s)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)tetrahydro-2h-pyran-3-yloxy)-6-(hydroxymethyl)tetrahydro-2h-pyran-3,4,5-triol

2.3 Create Date

2006-10-27

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₅NO₁₃
Molecular Weight	463.4 g/mol
XLogP3	-2.6
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	6
Exact Mass	463.13258985 g/mol
Monoisotopic Mass	463.13258985 g/mol
Topological Polar Surface Area	224 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	612
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

O-PNPL-100

O-PNPL-100

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