Metabolite CMX064

Name
CMX064
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 423.359
Monoisotopic: 423.140666427
Chemical Formula
C15H26N3O9P
InChI Key
QOEMBPHNSIIWQY-LBPRGKRZSA-N
InChI
InChI=1S/C15H26N3O9P/c16-13-4-5-18(15(22)17-13)9-12(10-19)26-11-28(23,24)27-8-2-7-25-6-1-3-14(20)21/h4-5,12,19H,1-3,6-11H2,(H,20,21)(H,23,24)(H2,16,17,22)/t12-/m0/s1
IUPAC Name
4-(3-{[({[(2S)-1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)(hydroxy)phosphoryl]oxy}propoxy)butanoic acid
SMILES
NC1=NC(=O)N(C[C@@H](CO)OCP(O)(=O)OCCCOCCCC(O)=O)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0609-0019600000-7d74baef67b887b78e73
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-0239400000-55561c0afeec27e147f9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02hc-4469100000-30c89ce15a28c9dc8c35
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0119000000-feb975e43e4dc9e7c3e4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02ta-9500000000-55f564aca384c93a8fbe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01u1-9652000000-11848ce8b0dbdbca3fef
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.63747
predicted
DeepCCS 1.0 (2019)
[M+H]+188.99548
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.30461
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.25 mg/mLALOGPS
logP-1.3ALOGPS
logP-1.9Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.32Chemaxon
pKa (Strongest Basic)4.84Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area181.21 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity96.36 m3·mol-1Chemaxon
Polarizability40.68 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon