7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione

C22H19F3N4O5 — CID 90402636

IUPAC7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione
SMILESO=c1[nH]c2nc(Oc3cccc(OC(F)(F)F)c3)n(Cc3ccccc3)c2c(=O)n1CCCO
InChIInChI=1S/C22H19F3N4O5/c23-22(24,25)34-16-9-4-8-15(12-16)33-21-27-18-17(29(21)13-14-6-2-1-3-7-14)19(31)28(10-5-11-30)20(32)26-18/h1-4,6-9,12,30H,5,10-11,13H2,(H,26,32)
InChIKeyVSTHLHVCFFNPIP-UHFFFAOYSA-N
MW476.41 g/mol
LogP3.01
Rot. Bonds8

About 7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione

7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione (PubChem CID 90402636) has the molecular formula C22H19F3N4O5 and a molecular weight of 476.41 g/mol. Its IUPAC name is 7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione
PubChem CID90402636
Molecular FormulaC22H19F3N4O5
Molecular Weight476.41 g/mol
Exact Mass476.13
IUPAC Name7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione
SMILESO=c1[nH]c2nc(Oc3cccc(OC(F)(F)F)c3)n(Cc3ccccc3)c2c(=O)n1CCCO
InChIInChI=1S/C22H19F3N4O5/c23-22(24,25)34-16-9-4-8-15(12-16)33-21-27-18-17(29(21)13-14-6-2-1-3-7-14)19(31)28(10-5-11-30)20(32)26-18/h1-4,6-9,12,30H,5,10-11,13H2,(H,26,32)
InChIKeyVSTHLHVCFFNPIP-UHFFFAOYSA-N
XLogP3.01
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione?
The IUPAC name of 7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione (CID 90402636) is 7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione?
The canonical SMILES for 7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione is O=c1[nH]c2nc(Oc3cccc(OC(F)(F)F)c3)n(Cc3ccccc3)c2c(=O)n1CCCO.
What is the InChIKey of 7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione?
The InChIKey is VSTHLHVCFFNPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O5/c23-22(24,25)34-16-9-4-8-15(12-16)33-21-27-18-17(29(21)13-14-6-2-1-3-7-14)19(31)28(10-5-11-30)20(32)26-18/h1-4,6-9,12,30H,5,10-11,13H2,(H,26,32).
What are the key properties of 7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione?
7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione has a molecular weight of 476.41 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione is sourced from PubChem (CID 90402636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).