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

C25H28N4O5 — CID 70094962

IUPAC1,3,7-tris(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)n2CC=C)n(CC=C)c1=O
InChIInChI=1S/C25H28N4O5/c1-7-12-27-20(11-10-17-15-18(32-4)22(34-6)19(16-17)33-5)26-23-21(27)24(30)29(14-9-3)25(31)28(23)13-8-2/h7-11,15-16H,1-3,12-14H2,4-6H3/b11-10+
InChIKeyKTLITCDPVSEEFG-ZHACJKMWSA-N
MW464.52 g/mol
LogP3.11
Rot. Bonds11

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

1,3,7-tris(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione (PubChem CID 70094962) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1,3,7-tris(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-tris(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
PubChem CID70094962
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name1,3,7-tris(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)n2CC=C)n(CC=C)c1=O
InChIInChI=1S/C25H28N4O5/c1-7-12-27-20(11-10-17-15-18(32-4)22(34-6)19(16-17)33-5)26-23-21(27)24(30)29(14-9-3)25(31)28(23)13-8-2/h7-11,15-16H,1-3,12-14H2,4-6H3/b11-10+
InChIKeyKTLITCDPVSEEFG-ZHACJKMWSA-N
XLogP3.11
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1,3,7-tris(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-7-prop-2-ynyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
CID 10024537
1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
CID 5461878
2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid
CID 171148348
2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid
CID 146071433
8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 54510556
8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
CID 3073663
8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074128
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethenyl-3-ethyl-7-methylpurine-2,6-dione
CID 59384162
[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate
CID 54445918
8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074134
8-[2-(2,3-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074085
1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione
CID 175091765

Frequently Asked Questions

What is the IUPAC name of 1,3,7-tris(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The IUPAC name of 1,3,7-tris(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione (CID 70094962) is 1,3,7-tris(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione.
What is the SMILES notation for 1,3,7-tris(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The canonical SMILES for 1,3,7-tris(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)n2CC=C)n(CC=C)c1=O.
What is the InChIKey of 1,3,7-tris(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The InChIKey is KTLITCDPVSEEFG-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-7-12-27-20(11-10-17-15-18(32-4)22(34-6)19(16-17)33-5)26-23-21(27)24(30)29(14-9-3)25(31)28(23)13-8-2/h7-11,15-16H,1-3,12-14H2,4-6H3/b11-10+.
What are the key properties of 1,3,7-tris(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
1,3,7-tris(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione has a molecular weight of 464.52 g/mol, XLogP of 3.11, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-tris(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione is sourced from PubChem (CID 70094962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).