7-methyl-1,3-bis(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione

C23H26N4O5 — CID 6448605

IUPAC7-methyl-1,3-bis(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
SMILESC=CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CC=C)c1=O
InChIInChI=1S/C23H26N4O5/c1-7-11-26-21-19(22(28)27(12-8-2)23(26)29)25(3)18(24-21)10-9-15-13-16(30-4)20(32-6)17(14-15)31-5/h7-10,13-14H,1-2,11-12H2,3-6H3/b10-9+
InChIKeyPKXGLVDAOOCYSL-MDZDMXLPSA-N
MW438.48 g/mol
LogP2.46
Rot. Bonds9

About 7-methyl-1,3-bis(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione

7-methyl-1,3-bis(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione (PubChem CID 6448605) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 7-methyl-1,3-bis(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione.

Molecular Properties

Compound Name7-methyl-1,3-bis(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
PubChem CID6448605
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name7-methyl-1,3-bis(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
SMILESC=CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CC=C)c1=O
InChIInChI=1S/C23H26N4O5/c1-7-11-26-21-19(22(28)27(12-8-2)23(26)29)25(3)18(24-21)10-9-15-13-16(30-4)20(32-6)17(14-15)31-5/h7-10,13-14H,1-2,11-12H2,3-6H3/b10-9+
InChIKeyPKXGLVDAOOCYSL-MDZDMXLPSA-N
XLogP2.46
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,3-bis(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The IUPAC name of 7-methyl-1,3-bis(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione (CID 6448605) is 7-methyl-1,3-bis(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione.
What is the SMILES notation for 7-methyl-1,3-bis(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The canonical SMILES for 7-methyl-1,3-bis(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione is C=CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CC=C)c1=O.
What is the InChIKey of 7-methyl-1,3-bis(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The InChIKey is PKXGLVDAOOCYSL-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-7-11-26-21-19(22(28)27(12-8-2)23(26)29)25(3)18(24-21)10-9-15-13-16(30-4)20(32-6)17(14-15)31-5/h7-10,13-14H,1-2,11-12H2,3-6H3/b10-9+.
What are the key properties of 7-methyl-1,3-bis(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
7-methyl-1,3-bis(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione has a molecular weight of 438.48 g/mol, XLogP of 2.46, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,3-bis(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione is sourced from PubChem (CID 6448605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).