8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione

C25H26N4O5 — CID 10027344

IUPAC8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C25H26N4O5/c1-27-20(26-23-21(27)24(30)29(3)25(31)28(23)2)12-11-17-13-18(32-4)22(19(14-17)33-5)34-15-16-9-7-6-8-10-16/h6-14H,15H2,1-5H3/b12-11+
InChIKeySTFANTOCZIWBIA-VAWYXSNFSA-N
MW462.51 g/mol
LogP2.74
Rot. Bonds7

About 8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione

8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 10027344) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID10027344
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C25H26N4O5/c1-27-20(26-23-21(27)24(30)29(3)25(31)28(23)2)12-11-17-13-18(32-4)22(19(14-17)33-5)34-15-16-9-7-6-8-10-16/h6-14H,15H2,1-5H3/b12-11+
InChIKeySTFANTOCZIWBIA-VAWYXSNFSA-N
XLogP2.74
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (CID 10027344) is 8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is STFANTOCZIWBIA-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-27-20(26-23-21(27)24(30)29(3)25(31)28(23)2)12-11-17-13-18(32-4)22(19(14-17)33-5)34-15-16-9-7-6-8-10-16/h6-14H,15H2,1-5H3/b12-11+.
What are the key properties of 8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 462.51 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 10027344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).