Metabolite MYK-2210 glucuronide

Name

MYK-2210 glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 465.459
Monoisotopic: 465.174729461

Chemical Formula

C₂₁H₂₇N₃O₉

InChI Key

WICFSPHCJZIHIC-GYLUAUFCSA-N

InChI

InChI=1S/C21H27N3O9/c1-9(2)24-14(25)8-13(23-21(24)31)22-10(3)11-4-6-12(7-5-11)32-20-17(28)15(26)16(27)18(33-20)19(29)30/h4-10,15-18,20,22,26-28H,1-3H3,(H,23,31)(H,29,30)/t10-,15-,16-,17+,18-,20?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-{4-[(1S)-1-{[2,6-dioxo-1-(propan-2-yl)-1,2,3,6-tetrahydropyrimidin-4-yl]amino}ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC(C)N1C(=O)NC(N[C@@H](C)C2=CC=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)=CC1=O

Reactions

Mavacamten

MYK-2210
- MYK-2210
  
  MYK-2210 glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0130900000-64230c3b29a183ea1886
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kf-0190700000-9b4b385568cefa2062bb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006w-0683900000-aee5bc3c4d88f3adafe2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05fr-4984700000-7b6d058f34be3de0e396
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fn9-0449100000-01999bd18f785c64f4a6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-2977100000-7f777499d3af9ad9e37e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	199.00401	predicted	DeepCCS 1.0 (2019)
[M+H]+	200.8289	predicted	DeepCCS 1.0 (2019)
[M+Na]+	206.54399	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.2 mg/mL	ALOGPS
logP	0.51	ALOGPS
logP	-0.037	Chemaxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.23	Chemaxon
pKa (Strongest Basic)	-3.4	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	177.89 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	120.77 m³·mol^-1	Chemaxon
Polarizability	45.78 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite MYK-2210 glucuronide

Structure for MYK-2210 glucuronide

Collision Cross Sections (CCS)