1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione

C15H22N4O3 — CID 129099904

IUPAC1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCC1CCC(O)CC1)c(=O)n2C
InChIInChI=1S/C15H22N4O3/c1-17-9-16-13-12(17)14(21)19(15(22)18(13)2)8-7-10-3-5-11(20)6-4-10/h9-11,20H,3-8H2,1-2H3
InChIKeySFRWSARVOIHESI-UHFFFAOYSA-N
MW306.37 g/mol
LogP0.37
Rot. Bonds3

About 1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione

1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 129099904) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione
PubChem CID129099904
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCC1CCC(O)CC1)c(=O)n2C
InChIInChI=1S/C15H22N4O3/c1-17-9-16-13-12(17)14(21)19(15(22)18(13)2)8-7-10-3-5-11(20)6-4-10/h9-11,20H,3-8H2,1-2H3
InChIKeySFRWSARVOIHESI-UHFFFAOYSA-N
XLogP0.37
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione (CID 129099904) is 1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CCC1CCC(O)CC1)c(=O)n2C.
What is the InChIKey of 1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is SFRWSARVOIHESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-17-9-16-13-12(17)14(21)19(15(22)18(13)2)8-7-10-3-5-11(20)6-4-10/h9-11,20H,3-8H2,1-2H3.
What are the key properties of 1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione?
1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 306.37 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129099904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).