CAS No.: 2100872-88-4 — Dapagliflozin open sugar impurity (达格列净杂质5)

1. Primary Information

English name:	Dapagliflozin open sugar impurity
CAS No.:	2100872-88-4
Molecular formula:	C₂₁H₂₇ClO₇
Molecular weight:	426.9 g/mol
SMILES:	CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C(C(C(C(C(CO)O)O)O)O)O)Cl
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	≥90%	2480	2-8°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 56 57 0 1 0 0 0 0 0999 V2000 -3.3283 -3.7542 -0.2846 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 1.9321 -1.5859 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8986 -0.3617 -2.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6772 1.5117 1.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 -2.2588 -0.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4742 1.0279 -0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9431 2.1029 1.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5612 2.8131 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6961 0.6401 -0.9881 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3049 -0.0330 -0.9311 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4725 0.8029 0.3349 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1702 -1.2921 -0.0504 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8157 1.5470 0.2062 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7869 -1.9047 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7493 1.3490 1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 -1.4990 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 -2.0635 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 -2.8747 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 -1.6015 1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7625 -3.0334 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7858 -3.4390 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3056 -0.4215 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 -0.6219 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7704 0.8658 1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3573 0.4650 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 1.9526 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8220 1.7523 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5165 2.5676 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6942 3.8290 -1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3166 0.0641 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5742 0.7068 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 -0.1994 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 -1.0060 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6517 2.6185 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2841 1.6852 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0363 0.2968 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 -0.7436 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 1.7985 -2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 0.4694 -2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -3.2005 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 1.4270 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9966 -3.0561 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 -1.3142 2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 -2.4216 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0027 -4.1927 -1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3199 1.4999 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5081 1.9455 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0425 -1.6125 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 1.0397 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3704 0.2696 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 2.9532 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1847 1.7762 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4718 2.2832 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0250 4.6571 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7437 4.1340 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4298 3.6797 -2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 38 1 0 0 0 0 3 10 1 0 0 0 0 3 39 1 0 0 0 0 4 11 1 0 0 0 0 4 41 1 0 0 0 0 5 12 1 0 0 0 0 5 42 1 0 0 0 0 6 13 1 0 0 0 0 6 46 1 0 0 0 0 7 15 1 0 0 0 0 7 47 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S,3R,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]hexane-1,2,3,4,5,6-hexol

4.2 InChI

InChI=1S/C21H27ClO7/c1-2-29-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)18(25)20(27)21(28)19(26)17(24)11-23/h3-8,10,17-21,23-28H,2,9,11H2,1H3/t17-,18?,19-,20+,21+/m1/s1

4.3 InChIKey

QXLZASULNNCSEF-WNTWWTRPSA-N

4.4 Canonical SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C(C(C(C(C(CO)O)O)O)O)O)Cl

4.5 Isomeric SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)Cl

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)