9-(oxan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]purine

C16H16N4OS — CID 10828923

IUPAC9-(oxan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]purine
SMILESC(=C/c1ncnc2c1ncn2C1CCCCO1)\c1cccs1
InChIInChI=1S/C16H16N4OS/c1-2-8-21-14(5-1)20-11-19-15-13(17-10-18-16(15)20)7-6-12-4-3-9-22-12/h3-4,6-7,9-11,14H,1-2,5,8H2/b7-6+
InChIKeyCVQHZJTXLSJNDB-VOTSOKGWSA-N
MW312.40 g/mol
LogP3.76
Rot. Bonds3

About 9-(oxan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]purine

9-(oxan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]purine (PubChem CID 10828923) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 9-(oxan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]purine.

Molecular Properties

Compound Name9-(oxan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]purine
PubChem CID10828923
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name9-(oxan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]purine
SMILESC(=C/c1ncnc2c1ncn2C1CCCCO1)\c1cccs1
InChIInChI=1S/C16H16N4OS/c1-2-8-21-14(5-1)20-11-19-15-13(17-10-18-16(15)20)7-6-12-4-3-9-22-12/h3-4,6-7,9-11,14H,1-2,5,8H2/b7-6+
InChIKeyCVQHZJTXLSJNDB-VOTSOKGWSA-N
XLogP3.76
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-(oxan-2-yl)-6-propan-2-ylpurine
CID 15277787
6-[2-(furan-2-yl)ethyl]-9-(oxan-2-yl)purine
CID 118310061
6-(2,2-dimethylpropyl)-9-(oxan-2-yl)purine
CID 15277786
9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine
CID 71578828
2,6-difluoro-9-(oxan-2-yl)purine
CID 155436461
2-methoxy-N-[4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide
CID 71578227
2-fluoro-N-[4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide
CID 71578226
(3Z)-N-methyl-3-[9-(oxan-2-yl)purin-6-yl]hexa-3,5-dien-2-imine
CID 169200073
N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde
CID 157497420
2-methoxy-6-methyl-9-(oxan-2-yl)purine
CID 133059804
6-(3,3-diethoxyprop-1-ynyl)-9-(oxan-2-yl)purine
CID 57328184
4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine
CID 146574821

Frequently Asked Questions

What is the IUPAC name of 9-(oxan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]purine?
The IUPAC name of 9-(oxan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]purine (CID 10828923) is 9-(oxan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]purine.
What is the SMILES notation for 9-(oxan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]purine?
The canonical SMILES for 9-(oxan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]purine is C(=C/c1ncnc2c1ncn2C1CCCCO1)\c1cccs1.
What is the InChIKey of 9-(oxan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]purine?
The InChIKey is CVQHZJTXLSJNDB-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-2-8-21-14(5-1)20-11-19-15-13(17-10-18-16(15)20)7-6-12-4-3-9-22-12/h3-4,6-7,9-11,14H,1-2,5,8H2/b7-6+.
What are the key properties of 9-(oxan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]purine?
9-(oxan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]purine has a molecular weight of 312.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]purine is sourced from PubChem (CID 10828923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).