1,3,7-trimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione

C19H22N4O5 — CID 6445882

IUPAC1,3,7-trimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
SMILESCOc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC
InChIInChI=1S/C19H22N4O5/c1-21-14(20-17-15(21)18(24)23(3)19(25)22(17)2)8-7-11-9-12(26-4)16(28-6)13(10-11)27-5/h7-10H,1-6H3/b8-7+
InChIKeyKIAYWZXEAJWSGJ-BQYQJAHWSA-N
MW386.41 g/mol
LogP1.17
Rot. Bonds5

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

1,3,7-trimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione (PubChem CID 6445882) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
PubChem CID6445882
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name1,3,7-trimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
SMILESCOc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC
InChIInChI=1S/C19H22N4O5/c1-21-14(20-17-15(21)18(24)23(3)19(25)22(17)2)8-7-11-9-12(26-4)16(28-6)13(10-11)27-5/h7-10H,1-6H3/b8-7+
InChIKeyKIAYWZXEAJWSGJ-BQYQJAHWSA-N
XLogP1.17
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione (CID 6445882) is 1,3,7-trimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione is COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC.
What is the InChIKey of 1,3,7-trimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The InChIKey is KIAYWZXEAJWSGJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-21-14(20-17-15(21)18(24)23(3)19(25)22(17)2)8-7-11-9-12(26-4)16(28-6)13(10-11)27-5/h7-10H,1-6H3/b8-7+.
What are the key properties of 1,3,7-trimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
1,3,7-trimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione has a molecular weight of 386.41 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione is sourced from PubChem (CID 6445882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).