Metabolite AR-C124910XX

Name

AR-C124910XX

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

JTJ345Q434

CAS number

Not Available

Weight

Average: 478.52
Monoisotopic: 478.159866157

Chemical Formula

C₂₁H₂₄F₂N₆O₃S

InChI Key

XYLIQTKEYHWYGG-XUNGLMTJSA-N

InChI

InChI=1S/C21H24F2N6O3S/c1-2-5-33-21-25-19(24-13-7-10(13)9-3-4-11(22)12(23)6-9)16-20(26-21)29(28-27-16)14-8-15(30)18(32)17(14)31/h3-4,6,10,13-15,17-18,30-32H,2,5,7-8H2,1H3,(H,24,25,26)/t10-,13+,14+,15-,17-,18+/m0/s1

IUPAC Name

(1S,2R,3S,4R)-4-(7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2,3-triol

SMILES

CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](O)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1

Reactions

Ticagrelor

AR-C124910XX

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0000900000-f01007c0c16c85fe6324
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0000900000-4034d7d1a6a0112e34ac
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03fr-0009700000-004a0bd34a6a5ae194cd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004j-1002900000-b2d037db069946b1b4d5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dj-0098200000-1a323b04b1acaca0a154
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-9007200000-3c049136fe1824400f16

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.90982	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.73473	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.34056	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 28509805
ChEMBL: CHEMBL2029674

Predicted Properties

Property	Value	Source
Water Solubility	0.0744 mg/mL	ALOGPS
logP	2.52	ALOGPS
logP	2.33	Chemaxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.92	Chemaxon
pKa (Strongest Basic)	1.11	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	129.21 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	131.09 m³·mol^-1	Chemaxon
Polarizability	46.55 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite AR-C124910XX

Structure for AR-C124910XX

Collision Cross Sections (CCS)