Metabolite Thioguanine diphosphate

Name
Thioguanine diphosphate
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 459.26
Monoisotopic: 459.001486873
Chemical Formula
C10H15N5O10P2S
InChI Key
WMZZSTIJXUGJNH-UUOKFMHZSA-N
InChI
InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6(28)5(16)3(24-9)1-23-27(21,22)25-26(18,19)20/h2-3,5-6,9,16,28H,1H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
IUPAC Name
{[hydroxy({[(2R,3R,4R,5R)-3-hydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-4-sulfanyloxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid
SMILES
[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3O)[C@]([H])(S)[C@]1([H])O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-befffdedb9d53a75b3b2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000900000-5bd444fcf224f6a62bad
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0943100000-c71cd51ddb76673efcf0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-6019800000-2d4e30c3a0188aa1c0e0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ufr-0792000000-2428a94b73455cb2d10a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9100200000-01417703b70eaf6369ef
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-167.92998
predicted
DeepCCS 1.0 (2019)
[M+H]+170.32553
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.1415
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.74 mg/mLALOGPS
logP-0.87ALOGPS
logP-4.6Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)-5.7Chemaxon
pKa (Strongest Basic)20.4Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area229.04 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity102.95 m3·mol-1Chemaxon
Polarizability37.44 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon