Metabolite 3-NO-TMP

Name
3-NO-TMP
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
CFX36LL429
CAS number
Not Available
Weight
Average: 306.322
Monoisotopic: 306.132805076
Chemical Formula
C14H18N4O4
InChI Key
FOPGIVDHWKZJDQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H18N4O4/c1-20-10-5-8(6-11(21-2)12(10)22-3)4-9-7-18(19)14(16)17-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17)
IUPAC Name
2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-1-olate
SMILES
COC1=CC(CC2=C[N+]([O-])=C(N)N=C2N)=CC(OC)=C1OC
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-152.4099
predicted
DeepCCS 1.0 (2019)
[M+H]+154.69743
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.36382
predicted
DeepCCS 1.0 (2019)
ChemSpider
57618977
Predicted Properties
PropertyValueSource
Water Solubility0.419 mg/mLALOGPS
logP0.88ALOGPS
logP0.054Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)18.08Chemaxon
pKa (Strongest Basic)0.91Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area119.56 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity83.72 m3·mol-1Chemaxon
Polarizability30.64 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon