Metabolite 6-thioguanine monophosphate

Name
6-thioguanine monophosphate
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 379.28
Monoisotopic: 379.035155983
Chemical Formula
C10H14N5O7PS
InChI Key
KKXKRNQZAXJSED-BQGLTYQTSA-N
InChI
InChI=1S/C10H14N5O7PS/c11-10-13-6-2(7(24)14-10)12-1-15(6)8-4(17)3(16)5(22-8)9(18)23(19,20)21/h1,3-5,8-9,16-18H,(H2,19,20,21)(H3,11,13,14,24)/t3?,4?,5-,8+,9?/m0/s1
IUPAC Name
{[(2S,5R)-5-(2-amino-6-sulfanyl-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl](hydroxy)methyl}phosphonic acid
SMILES
NC1=NC2=C(N=CN2[C@@H]2O[C@H](C(O)P(O)(O)=O)C(O)C2O)C(S)=N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-53d28eb4147548bd0031
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-0019000000-1f1e121b66794f9b94ab
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0901000000-33cd59fa259a54f7018e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9104000000-c2c8d2a84e3d1b171c12
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0942000000-bf39cb10c6db9dbea0f6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03xr-9804000000-88d438b4231c65912b5e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-173.02873
predicted
DeepCCS 1.0 (2019)
[M+H]+175.4243
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.05673
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.21 mg/mLALOGPS
logP-1.2ALOGPS
logP-3Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.49Chemaxon
pKa (Strongest Basic)0.88Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area197.07 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity81.56 m3·mol-1Chemaxon
Polarizability32.39 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon