8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione

C18H26N4O3 — CID 167806740

IUPAC8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione
SMILESCOC/C(C)=C\Cn1c(C2CCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H26N4O3/c1-12(11-25-4)9-10-22-14-16(19-15(22)13-7-5-6-8-13)20(2)18(24)21(3)17(14)23/h9,13H,5-8,10-11H2,1-4H3/b12-9-
InChIKeyVOWXMHDFOYEJPD-XFXZXTDPSA-N
MW346.43 g/mol
LogP1.68
Rot. Bonds5

About 8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione

8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 167806740) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione
PubChem CID167806740
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione
SMILESCOC/C(C)=C\Cn1c(C2CCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H26N4O3/c1-12(11-25-4)9-10-22-14-16(19-15(22)13-7-5-6-8-13)20(2)18(24)21(3)17(14)23/h9,13H,5-8,10-11H2,1-4H3/b12-9-
InChIKeyVOWXMHDFOYEJPD-XFXZXTDPSA-N
XLogP1.68
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione
CID 152678385
tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate
CID 66723769
2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
CID 118975757
8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499379
7,8-dicyclohexyl-1,3-dimethylpurine-2,6-dione
CID 154715805
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione
CID 73356668
8-(2-amino-1-cyclopentylethyl)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 66724456
7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
CID 91901147
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione
CID 57498976
7-(2-aminoethyl)-8-cyclopropyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465978
8-(3,3a,4,5-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
CID 66954234
8-[2-aminoethyl(cyclopropyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499384

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione (CID 167806740) is 8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione is COC/C(C)=C\Cn1c(C2CCCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is VOWXMHDFOYEJPD-XFXZXTDPSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-12(11-25-4)9-10-22-14-16(19-15(22)13-7-5-6-8-13)20(2)18(24)21(3)17(14)23/h9,13H,5-8,10-11H2,1-4H3/b12-9-.
What are the key properties of 8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione?
8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 346.43 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 167806740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).