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

C25H25F3N4O6 — CID 90402865

IUPAC7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(OCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1
InChIInChI=1S/C25H25F3N4O6/c1-30-21-20(22(34)31(24(30)35)11-6-12-33)32(16-17-7-3-2-4-8-17)23(29-21)37-14-13-36-18-9-5-10-19(15-18)38-25(26,27)28/h2-5,7-10,15,33H,6,11-14,16H2,1H3
InChIKeyVVVNXRBVPXPFFH-UHFFFAOYSA-N
MW534.49 g/mol
LogP2.68
Rot. Bonds11

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

7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (PubChem CID 90402865) has the molecular formula C25H25F3N4O6 and a molecular weight of 534.49 g/mol. Its IUPAC name is 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
PubChem CID90402865
Molecular FormulaC25H25F3N4O6
Molecular Weight534.49 g/mol
Exact Mass534.17
IUPAC Name7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(OCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1
InChIInChI=1S/C25H25F3N4O6/c1-30-21-20(22(34)31(24(30)35)11-6-12-33)32(16-17-7-3-2-4-8-17)23(29-21)37-14-13-36-18-9-5-10-19(15-18)38-25(26,27)28/h2-5,7-10,15,33H,6,11-14,16H2,1H3
InChIKeyVVVNXRBVPXPFFH-UHFFFAOYSA-N
XLogP2.68
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The IUPAC name of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (CID 90402865) is 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The canonical SMILES for 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(OCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The InChIKey is VVVNXRBVPXPFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O6/c1-30-21-20(22(34)31(24(30)35)11-6-12-33)32(16-17-7-3-2-4-8-17)23(29-21)37-14-13-36-18-9-5-10-19(15-18)38-25(26,27)28/h2-5,7-10,15,33H,6,11-14,16H2,1H3.
What are the key properties of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione has a molecular weight of 534.49 g/mol, XLogP of 2.68, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is sourced from PubChem (CID 90402865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).