Metabolite Dapagliflozin BMS-639432, M12 metabolite

Name

Dapagliflozin BMS-639432, M12 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

4Q4V69OR2P

CAS number

Not Available

Weight

Average: 424.87
Monoisotopic: 424.1288808

Chemical Formula

C₂₁H₂₅ClO₇

InChI Key

CUYACVYWMLAWJY-KPMIJUJFSA-N

InChI

InChI=1S/C21H25ClO7/c1-2-28-13-6-3-11(4-7-13)17(24)14-9-12(5-8-15(14)22)21-20(27)19(26)18(25)16(10-23)29-21/h3-9,16-21,23-27H,2,10H2,1H3/t16-,17?,18-,19+,20-,21+/m1/s1

IUPAC Name

(2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)(hydroxy)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

SMILES

CCOC1=CC=C(C=C1)C(O)C1=C(Cl)C=CC(=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Reactions

Dapagliflozin

Dapagliflozin BMS-639432, M12 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0005900000-9c13e174efaf90a00216
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05i0-1006900000-503ab3ae6a4b73e24be2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00ai-4029200000-fcc3bd1269a07823d103
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a7u-0129200000-be999ee13dad8e50514c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-5129100000-580ce76fa8091dbf8eca
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zia-0319100000-b0e650c58655df9c9a52

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	186.98932	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.24506	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.05824	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 34984776

Predicted Properties

Property	Value	Source
Water Solubility	0.346 mg/mL	ALOGPS
logP	1.36	ALOGPS
logP	1.04	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.52	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	119.61 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	106.29 m³·mol^-1	Chemaxon
Polarizability	43.77 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Dapagliflozin BMS-639432, M12 metabolite

Structure for Dapagliflozin BMS-639432, M12 metabolite

Collision Cross Sections (CCS)