Metabolite Thioguanosine triphosphate

Name

Thioguanosine triphosphate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 539.246
Monoisotopic: 538.967815849

Chemical Formula

C₁₀H₁₆N₅O₁₃P₃S

InChI Key

QENYANNAQSWPLM-UUOKFMHZSA-N

InChI

InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(32)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-3,5-6,9,16-17H,1H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,32)/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](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)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	splash10-0adj-8596130000-d9c0aafca963cab2318a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000090000-161d8696525af2cbc331
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0000190000-ea2a3b905214119a07bc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001r-0384290000-c817ff491e0aacd05e04
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002r-4100970000-2d31d88f81d367a37b6a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00mk-0982000000-5ae88175e6b77870d0ce
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-9410600000-3db2240ad09cc17dad55

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	228.6054297	predicted	DarkChem Lite v0.1.0
[M-H]-	162.97949	predicted	DeepCCS 1.0 (2019)
[M+H]+	228.2320297	predicted	DarkChem Lite v0.1.0
[M+H]+	165.26823	predicted	DeepCCS 1.0 (2019)
[M+Na]+	228.7450297	predicted	DarkChem Lite v0.1.0
[M+Na]+	172.50711	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060875
ChemSpider: 8319071
ChEMBL: CHEMBL3638285
ZINC: ZINC000095618747

Predicted Properties

Property	Value	Source
Water Solubility	6.56 mg/mL	ALOGPS
logP	-0.24	ALOGPS
logP	-3.2	Chemaxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.13	Chemaxon
pKa (Strongest Basic)	3.91	Chemaxon
Physiological Charge	-4	Chemaxon
Hydrogen Acceptor Count	14	Chemaxon
Hydrogen Donor Count	8	Chemaxon
Polar Surface Area	277.74 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	104.8 m³·mol^-1	Chemaxon
Polarizability	42.29 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 triphosphate

Structure for Thioguanosine triphosphate

Collision Cross Sections (CCS)