3-butyl-7-cyclopentyl-1-(2-hydroxy-2-phenylethyl)purine-2,6-dione

C22H28N4O3 — CID 2999417

IUPAC3-butyl-7-cyclopentyl-1-(2-hydroxy-2-phenylethyl)purine-2,6-dione
SMILESCCCCn1c(=O)n(CC(O)c2ccccc2)c(=O)c2c1ncn2C1CCCC1
InChIInChI=1S/C22H28N4O3/c1-2-3-13-24-20-19(26(15-23-20)17-11-7-8-12-17)21(28)25(22(24)29)14-18(27)16-9-5-4-6-10-16/h4-6,9-10,15,17-18,27H,2-3,7-8,11-14H2,1H3
InChIKeyWZQGJYPJXKOBJV-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.01
Rot. Bonds7

About 3-butyl-7-cyclopentyl-1-(2-hydroxy-2-phenylethyl)purine-2,6-dione

3-butyl-7-cyclopentyl-1-(2-hydroxy-2-phenylethyl)purine-2,6-dione (PubChem CID 2999417) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-butyl-7-cyclopentyl-1-(2-hydroxy-2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-cyclopentyl-1-(2-hydroxy-2-phenylethyl)purine-2,6-dione
PubChem CID2999417
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-butyl-7-cyclopentyl-1-(2-hydroxy-2-phenylethyl)purine-2,6-dione
SMILESCCCCn1c(=O)n(CC(O)c2ccccc2)c(=O)c2c1ncn2C1CCCC1
InChIInChI=1S/C22H28N4O3/c1-2-3-13-24-20-19(26(15-23-20)17-11-7-8-12-17)21(28)25(22(24)29)14-18(27)16-9-5-4-6-10-16/h4-6,9-10,15,17-18,27H,2-3,7-8,11-14H2,1H3
InChIKeyWZQGJYPJXKOBJV-UHFFFAOYSA-N
XLogP3.01
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 16229
CID 16229
CID 68549
CID 68549
CID 5489638
CID 5489638
CID 5492688
CID 5492688
CID 2962706
CID 2962706
CID 223566
CID 223566
CID 44274775
CID 44274775
CID 654310
CID 654310
CID 1400717
CID 1400717
CID 11537163
CID 11537163
CID 11675647
CID 11675647
CID 71740
CID 71740

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-cyclopentyl-1-(2-hydroxy-2-phenylethyl)purine-2,6-dione?
The IUPAC name of 3-butyl-7-cyclopentyl-1-(2-hydroxy-2-phenylethyl)purine-2,6-dione (CID 2999417) is 3-butyl-7-cyclopentyl-1-(2-hydroxy-2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-cyclopentyl-1-(2-hydroxy-2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 3-butyl-7-cyclopentyl-1-(2-hydroxy-2-phenylethyl)purine-2,6-dione is CCCCn1c(=O)n(CC(O)c2ccccc2)c(=O)c2c1ncn2C1CCCC1.
What is the InChIKey of 3-butyl-7-cyclopentyl-1-(2-hydroxy-2-phenylethyl)purine-2,6-dione?
The InChIKey is WZQGJYPJXKOBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-2-3-13-24-20-19(26(15-23-20)17-11-7-8-12-17)21(28)25(22(24)29)14-18(27)16-9-5-4-6-10-16/h4-6,9-10,15,17-18,27H,2-3,7-8,11-14H2,1H3.
What are the key properties of 3-butyl-7-cyclopentyl-1-(2-hydroxy-2-phenylethyl)purine-2,6-dione?
3-butyl-7-cyclopentyl-1-(2-hydroxy-2-phenylethyl)purine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-cyclopentyl-1-(2-hydroxy-2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 2999417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).