1,3-diethyl-7-methyl-8-[(E)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]ethenyl]purine-2,6-dione

C22H26N4O4 — CID 154943129

IUPAC1,3-diethyl-7-methyl-8-[(E)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]ethenyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3cccc(O[C@H]4CCOC4)c3)n2C)n(CC)c1=O
InChIInChI=1S/C22H26N4O4/c1-4-25-20-19(21(27)26(5-2)22(25)28)24(3)18(23-20)10-9-15-7-6-8-16(13-15)30-17-11-12-29-14-17/h6-10,13,17H,4-5,11-12,14H2,1-3H3/b10-9+/t17-/m0/s1
InChIKeyQSECGDAZOIOKKR-FVNWOWOISA-N
MW410.47 g/mol
LogP2.27
Rot. Bonds6

About 1,3-diethyl-7-methyl-8-[(E)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]ethenyl]purine-2,6-dione

1,3-diethyl-7-methyl-8-[(E)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]ethenyl]purine-2,6-dione (PubChem CID 154943129) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1,3-diethyl-7-methyl-8-[(E)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]ethenyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-7-methyl-8-[(E)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]ethenyl]purine-2,6-dione
PubChem CID154943129
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name1,3-diethyl-7-methyl-8-[(E)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]ethenyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3cccc(O[C@H]4CCOC4)c3)n2C)n(CC)c1=O
InChIInChI=1S/C22H26N4O4/c1-4-25-20-19(21(27)26(5-2)22(25)28)24(3)18(23-20)10-9-15-7-6-8-16(13-15)30-17-11-12-29-14-17/h6-10,13,17H,4-5,11-12,14H2,1-3H3/b10-9+/t17-/m0/s1
InChIKeyQSECGDAZOIOKKR-FVNWOWOISA-N
XLogP2.27
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-7-methyl-8-[(E)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]ethenyl]purine-2,6-dione?
The IUPAC name of 1,3-diethyl-7-methyl-8-[(E)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]ethenyl]purine-2,6-dione (CID 154943129) is 1,3-diethyl-7-methyl-8-[(E)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]ethenyl]purine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-7-methyl-8-[(E)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]ethenyl]purine-2,6-dione?
The canonical SMILES for 1,3-diethyl-7-methyl-8-[(E)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]ethenyl]purine-2,6-dione is CCn1c(=O)c2c(nc(/C=C/c3cccc(O[C@H]4CCOC4)c3)n2C)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-7-methyl-8-[(E)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]ethenyl]purine-2,6-dione?
The InChIKey is QSECGDAZOIOKKR-FVNWOWOISA-N. The full InChI is InChI=1S/C22H26N4O4/c1-4-25-20-19(21(27)26(5-2)22(25)28)24(3)18(23-20)10-9-15-7-6-8-16(13-15)30-17-11-12-29-14-17/h6-10,13,17H,4-5,11-12,14H2,1-3H3/b10-9+/t17-/m0/s1.
What are the key properties of 1,3-diethyl-7-methyl-8-[(E)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]ethenyl]purine-2,6-dione?
1,3-diethyl-7-methyl-8-[(E)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]ethenyl]purine-2,6-dione has a molecular weight of 410.47 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-7-methyl-8-[(E)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]ethenyl]purine-2,6-dione is sourced from PubChem (CID 154943129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).