3-propyl-8-[2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione

C19H22N4O5 — CID 67567091

IUPAC3-propyl-8-[2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(C=Cc3cc(OC)c(OC)c(OC)c3)nc21
InChIInChI=1S/C19H22N4O5/c1-5-8-23-17-15(18(24)22-19(23)25)20-14(21-17)7-6-11-9-12(26-2)16(28-4)13(10-11)27-3/h6-7,9-10H,5,8H2,1-4H3,(H,20,21)(H,22,24,25)
InChIKeyALBSDLFXZHITIK-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.02
Rot. Bonds7

About 3-propyl-8-[2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione

3-propyl-8-[2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione (PubChem CID 67567091) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is 3-propyl-8-[2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-propyl-8-[2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione
PubChem CID67567091
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name3-propyl-8-[2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(C=Cc3cc(OC)c(OC)c(OC)c3)nc21
InChIInChI=1S/C19H22N4O5/c1-5-8-23-17-15(18(24)22-19(23)25)20-14(21-17)7-6-11-9-12(26-2)16(28-4)13(10-11)27-3/h6-7,9-10H,5,8H2,1-4H3,(H,20,21)(H,22,24,25)
InChIKeyALBSDLFXZHITIK-UHFFFAOYSA-N
XLogP2.02
TPSA111.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-8-[2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione?
The IUPAC name of 3-propyl-8-[2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione (CID 67567091) is 3-propyl-8-[2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-propyl-8-[2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-propyl-8-[2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione is CCCn1c(=O)[nH]c(=O)c2[nH]c(C=Cc3cc(OC)c(OC)c(OC)c3)nc21.
What is the InChIKey of 3-propyl-8-[2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione?
The InChIKey is ALBSDLFXZHITIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-5-8-23-17-15(18(24)22-19(23)25)20-14(21-17)7-6-11-9-12(26-2)16(28-4)13(10-11)27-3/h6-7,9-10H,5,8H2,1-4H3,(H,20,21)(H,22,24,25).
What are the key properties of 3-propyl-8-[2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione?
3-propyl-8-[2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione has a molecular weight of 386.41 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-8-[2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione is sourced from PubChem (CID 67567091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).