Metabolite 2-chloro-2'-deoxyadenosine-5'-triphosphate

Name

2-chloro-2'-deoxyadenosine-5'-triphosphate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

DCX7XZ96Y2

CAS number

Not Available

Weight

Average: 525.627
Monoisotopic: 524.961858212

Chemical Formula

C₁₀H₁₅ClN₅O₁₂P₃

InChI Key

PZCJNHCKXRBBNN-KVQBGUIXSA-N

InChI

InChI=1S/C10H15ClN5O12P3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(17)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,17H,1-2H2,(H,21,22)(H,23,24)(H2,12,14,15)(H2,18,19,20)/t4-,5+,6+/m0/s1

IUPAC Name

({[({[(2R,3S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

SMILES

NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3)C2=NC(Cl)=N1

Reactions

Cladribine

2-chloro-2'-deoxyadenosine-5'-triphosphate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0005-9472010000-d477db52510f6c3f395f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0000090000-232bc53e4d30aa42ed8d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0000490000-01b23db8346e90534a2a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01b9-0976010000-b061ed96db1fec85f5bb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9200010000-d56e8608b08e6fc8ddab
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00xr-0191000000-ac1bea102a1264823798
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-9600010000-e18f38f45da0081e959b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	223.1535983	predicted	DarkChem Lite v0.1.0
[M-H]-	170.80084	predicted	DeepCCS 1.0 (2019)
[M+H]+	220.0174983	predicted	DarkChem Lite v0.1.0
[M+H]+	173.89973	predicted	DeepCCS 1.0 (2019)
[M+Na]+	219.6765983	predicted	DarkChem Lite v0.1.0
[M+Na]+	181.21638	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060713
ChemSpider: 398887
ChEBI: 172731
ChEMBL: CHEMBL4594368

Predicted Properties

Property	Value	Source
Water Solubility	3.46 mg/mL	ALOGPS
logP	-0.01	ALOGPS
logP	-2.8	Chemaxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.88	Chemaxon
pKa (Strongest Basic)	2.07	Chemaxon
Physiological Charge	-4	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	258.9 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	99.8 m³·mol^-1	Chemaxon
Polarizability	40.02 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 2-chloro-2'-deoxyadenosine-5'-triphosphate

Structure for 2-chloro-2'-deoxyadenosine-5'-triphosphate

Collision Cross Sections (CCS)