7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione

C15H22N4O4 — CID 159580194

IUPAC7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)[nH]c(=O)n2CCCCCC1(C)OCCO1
InChIInChI=1S/C15H22N4O4/c1-15(22-8-9-23-15)6-4-3-5-7-19-12-11(18(2)10-16-12)13(20)17-14(19)21/h10H,3-9H2,1-2H3,(H,17,20,21)
InChIKeyMIXNGYIDSURMOK-UHFFFAOYSA-N
MW322.37 g/mol
LogP0.75
Rot. Bonds6

About 7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione

7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione (PubChem CID 159580194) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is 7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione.

Molecular Properties

Compound Name7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione
PubChem CID159580194
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)[nH]c(=O)n2CCCCCC1(C)OCCO1
InChIInChI=1S/C15H22N4O4/c1-15(22-8-9-23-15)6-4-3-5-7-19-12-11(18(2)10-16-12)13(20)17-14(19)21/h10H,3-9H2,1-2H3,(H,17,20,21)
InChIKeyMIXNGYIDSURMOK-UHFFFAOYSA-N
XLogP0.75
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 70394706
CID 70394706
3-(chloromethyl)-7-methylpurine-2,6-dione
CID 150670928
3-(3-hydroxybutyl)-7-methylpurine-2,6-dione
CID 163944099
3-(ethylaminomethyl)-7-methylpurine-2,6-dione
CID 172774633
3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione
CID 70421078
3-methyl-7-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]purine-2,6-dione
CID 70461722
sodium;3,7-dimethylpurine-2,6-dione;acetate
CID 23689356
1-butyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3H-purine-2,6-dione
CID 70421254
7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione
CID 82465650
3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate
CID 87299220
7-(3-aminopropyl)-3-ethylpurine-2,6-dione
CID 82465591
1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione
CID 14416834

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione?
The IUPAC name of 7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione (CID 159580194) is 7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione.
What is the SMILES notation for 7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione?
The canonical SMILES for 7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione is Cn1cnc2c1c(=O)[nH]c(=O)n2CCCCCC1(C)OCCO1.
What is the InChIKey of 7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione?
The InChIKey is MIXNGYIDSURMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-15(22-8-9-23-15)6-4-3-5-7-19-12-11(18(2)10-16-12)13(20)17-14(19)21/h10H,3-9H2,1-2H3,(H,17,20,21).
What are the key properties of 7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione?
7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione has a molecular weight of 322.37 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione is sourced from PubChem (CID 159580194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).