Metabolite AR-C133913XX

Name

AR-C133913XX

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

LNY396KYTZ

CAS number

Not Available

Weight

Average: 370.43
Monoisotopic: 370.142324386

Chemical Formula

C₁₄H₂₂N₆O₄S

InChI Key

YTYBSYIHUFBLKV-YKDSUIRESA-N

InChI

InChI=1S/C14H22N6O4S/c1-2-5-25-14-16-12(15)9-13(17-14)20(19-18-9)7-6-8(24-4-3-21)11(23)10(7)22/h7-8,10-11,21-23H,2-6H2,1H3,(H2,15,16,17)/t7-,8+,10+,11-/m1/s1

IUPAC Name

(1S,2S,3R,5S)-3-[7-amino-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

SMILES

CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N)=N1

Reactions

Ticagrelor

AR-C133913XX

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-fea69030eb83cd88bbeb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-07bf-8029000000-5813a5555d5b521b8fae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0770-0039000000-42b91e792f8a8e8b60df
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0569-2097000000-2f568a3d476ff761fd05
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02tm-1920000000-aa8409cd729b15521e38
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-7392000000-ba92787bbc89dbd5b4bd

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	185.4941	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.88966	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.33266	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 44209078

Predicted Properties

Property	Value	Source
Water Solubility	3.23 mg/mL	ALOGPS
logP	-0.17	ALOGPS
logP	-0.27	Chemaxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.94	Chemaxon
pKa (Strongest Basic)	1.31	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	152.43 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	104.43 m³·mol^-1	Chemaxon
Polarizability	38.08 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 AR-C133913XX

Structure for AR-C133913XX

Collision Cross Sections (CCS)