1,3-diethyl-8-[2-[3-(oxetan-3-yloxy)phenyl]ethenyl]-7H-purine-2,6-dione

C20H22N4O4 — CID 175006346

IUPAC1,3-diethyl-8-[2-[3-(oxetan-3-yloxy)phenyl]ethenyl]-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(C=Cc3cccc(OC4COC4)c3)nc2n(CC)c1=O
InChIInChI=1S/C20H22N4O4/c1-3-23-18-17(19(25)24(4-2)20(23)26)21-16(22-18)9-8-13-6-5-7-14(10-13)28-15-11-27-12-15/h5-10,15H,3-4,11-12H2,1-2H3,(H,21,22)
InChIKeyUPRLEMFWXMDHGI-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.87
Rot. Bonds6

About 1,3-diethyl-8-[2-[3-(oxetan-3-yloxy)phenyl]ethenyl]-7H-purine-2,6-dione

1,3-diethyl-8-[2-[3-(oxetan-3-yloxy)phenyl]ethenyl]-7H-purine-2,6-dione (PubChem CID 175006346) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1,3-diethyl-8-[2-[3-(oxetan-3-yloxy)phenyl]ethenyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-8-[2-[3-(oxetan-3-yloxy)phenyl]ethenyl]-7H-purine-2,6-dione
PubChem CID175006346
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name1,3-diethyl-8-[2-[3-(oxetan-3-yloxy)phenyl]ethenyl]-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(C=Cc3cccc(OC4COC4)c3)nc2n(CC)c1=O
InChIInChI=1S/C20H22N4O4/c1-3-23-18-17(19(25)24(4-2)20(23)26)21-16(22-18)9-8-13-6-5-7-14(10-13)28-15-11-27-12-15/h5-10,15H,3-4,11-12H2,1-2H3,(H,21,22)
InChIKeyUPRLEMFWXMDHGI-UHFFFAOYSA-N
XLogP1.87
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-8-[2-[3-(oxetan-3-yloxy)phenyl]ethenyl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-diethyl-8-[2-[3-(oxetan-3-yloxy)phenyl]ethenyl]-7H-purine-2,6-dione (CID 175006346) is 1,3-diethyl-8-[2-[3-(oxetan-3-yloxy)phenyl]ethenyl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-8-[2-[3-(oxetan-3-yloxy)phenyl]ethenyl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-diethyl-8-[2-[3-(oxetan-3-yloxy)phenyl]ethenyl]-7H-purine-2,6-dione is CCn1c(=O)c2[nH]c(C=Cc3cccc(OC4COC4)c3)nc2n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-8-[2-[3-(oxetan-3-yloxy)phenyl]ethenyl]-7H-purine-2,6-dione?
The InChIKey is UPRLEMFWXMDHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-3-23-18-17(19(25)24(4-2)20(23)26)21-16(22-18)9-8-13-6-5-7-14(10-13)28-15-11-27-12-15/h5-10,15H,3-4,11-12H2,1-2H3,(H,21,22).
What are the key properties of 1,3-diethyl-8-[2-[3-(oxetan-3-yloxy)phenyl]ethenyl]-7H-purine-2,6-dione?
1,3-diethyl-8-[2-[3-(oxetan-3-yloxy)phenyl]ethenyl]-7H-purine-2,6-dione has a molecular weight of 382.42 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-8-[2-[3-(oxetan-3-yloxy)phenyl]ethenyl]-7H-purine-2,6-dione is sourced from PubChem (CID 175006346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).