Metabolite Thioguanosine diphosphate

Name

Thioguanosine diphosphate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

TDS82YCU9L

CAS number

Not Available

Weight

Average: 459.266
Monoisotopic: 459.001485439

Chemical Formula

C₁₀H₁₅N₅O₁₀P₂S

InChI Key

IUTNWRFYTFZSEK-UUOKFMHZSA-N

InChI

InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(28)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-27(21,22)25-26(18,19)20/h2-3,5-6,9,16-17H,1H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,28)/t3-,5-,6-,9-/m1/s1

IUPAC Name

[({[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

SMILES

NC1=NC(=S)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004i-6950300000-8db5755e34b0475bdd72
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0100900000-cc559455719b91892b6f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000900000-affc309490f3ea36d093
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0920000000-1cf18d6cabd2a15446b0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9002600000-18b5ce6e1f5a1f4fa47e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0950000000-e07d21e5e60ca880fbf9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9011100000-22351fea54024abd23ae

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.6287913	predicted	DarkChem Lite v0.1.0
[M-H]-	172.39543	predicted	DeepCCS 1.0 (2019)
[M+H]+	207.2848913	predicted	DarkChem Lite v0.1.0
[M+H]+	175.53362	predicted	DeepCCS 1.0 (2019)
[M+Na]+	207.7407913	predicted	DarkChem Lite v0.1.0
[M+Na]+	183.26851	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060874
ChemSpider: 35031808
ChEMBL: CHEMBL3638284

Predicted Properties

Property	Value	Source
Water Solubility	2.6 mg/mL	ALOGPS
logP	-0.81	ALOGPS
logP	-2.9	Chemaxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.73	Chemaxon
pKa (Strongest Basic)	3.89	Chemaxon
Physiological Charge	-3	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	231.21 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	93.92 m³·mol^-1	Chemaxon
Polarizability	37.85 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 Thioguanosine diphosphate

Structure for Thioguanosine diphosphate

Collision Cross Sections (CCS)