7-[(ethenylamino)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purine-3,7-diium-6-one

C21H26F3N5O5+2 — CID 144707198

IUPAC7-[(ethenylamino)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purine-3,7-diium-6-one
SMILESC=CNC[n+]1c(Oc2cccc(OC(F)(F)F)c2)[nH]c2c1c(=O)n(CCCO)c(O)[n+]2CCC
InChIInChI=1S/C21H24F3N5O5/c1-3-9-27-17-16(18(31)28(20(27)32)10-6-11-30)29(13-25-4-2)19(26-17)33-14-7-5-8-15(12-14)34-21(22,23)24/h4-5,7-8,12,25,30H,2-3,6,9-11,13H2,1H3/p+2
InChIKeySRUFIKSLNQGTRA-UHFFFAOYSA-P
MW485.46 g/mol
LogP1.78
Rot. Bonds11

About 7-[(ethenylamino)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purine-3,7-diium-6-one

7-[(ethenylamino)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purine-3,7-diium-6-one (PubChem CID 144707198) has the molecular formula C21H26F3N5O5+2 and a molecular weight of 485.46 g/mol. Its IUPAC name is 7-[(ethenylamino)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purine-3,7-diium-6-one.

Molecular Properties

Compound Name7-[(ethenylamino)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purine-3,7-diium-6-one
PubChem CID144707198
Molecular FormulaC21H26F3N5O5+2
Molecular Weight485.46 g/mol
Exact Mass485.19
IUPAC Name7-[(ethenylamino)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purine-3,7-diium-6-one
SMILESC=CNC[n+]1c(Oc2cccc(OC(F)(F)F)c2)[nH]c2c1c(=O)n(CCCO)c(O)[n+]2CCC
InChIInChI=1S/C21H24F3N5O5/c1-3-9-27-17-16(18(31)28(20(27)32)10-6-11-30)29(13-25-4-2)19(26-17)33-14-7-5-8-15(12-14)34-21(22,23)24/h4-5,7-8,12,25,30H,2-3,6,9-11,13H2,1H3/p+2
InChIKeySRUFIKSLNQGTRA-UHFFFAOYSA-P
XLogP1.78
TPSA116.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione
CID 144707141
[4-[[1-(2-aminoethyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-7-yl]methyl]phenyl]chloranium
CID 144707109
3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 162612364
7-(3-hydroxypropyl)-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-1H-imidazo[4,5-e][1,4]diazepin-8-one
CID 175958990
1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90440947
7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129112867
1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129112660
3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 118863150
7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402645
7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129113397
7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129113020
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092

Frequently Asked Questions

What is the IUPAC name of 7-[(ethenylamino)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purine-3,7-diium-6-one?
The IUPAC name of 7-[(ethenylamino)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purine-3,7-diium-6-one (CID 144707198) is 7-[(ethenylamino)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purine-3,7-diium-6-one.
What is the SMILES notation for 7-[(ethenylamino)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purine-3,7-diium-6-one?
The canonical SMILES for 7-[(ethenylamino)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purine-3,7-diium-6-one is C=CNC[n+]1c(Oc2cccc(OC(F)(F)F)c2)[nH]c2c1c(=O)n(CCCO)c(O)[n+]2CCC.
What is the InChIKey of 7-[(ethenylamino)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purine-3,7-diium-6-one?
The InChIKey is SRUFIKSLNQGTRA-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H24F3N5O5/c1-3-9-27-17-16(18(31)28(20(27)32)10-6-11-30)29(13-25-4-2)19(26-17)33-14-7-5-8-15(12-14)34-21(22,23)24/h4-5,7-8,12,25,30H,2-3,6,9-11,13H2,1H3/p+2.
What are the key properties of 7-[(ethenylamino)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purine-3,7-diium-6-one?
7-[(ethenylamino)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purine-3,7-diium-6-one has a molecular weight of 485.46 g/mol, XLogP of 1.78, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(ethenylamino)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purine-3,7-diium-6-one is sourced from PubChem (CID 144707198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).