8-chloro-3-pentyl-7H-purine-2,6-dione

C10H13ClN4O2 — CID 46215799

IUPAC8-chloro-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C10H13ClN4O2/c1-2-3-4-5-15-7-6(12-9(11)13-7)8(16)14-10(15)17/h2-5H2,1H3,(H,12,13)(H,14,16,17)
InChIKeyCGAMDQCXAAOFSR-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.26
Rot. Bonds4

About 8-chloro-3-pentyl-7H-purine-2,6-dione

8-chloro-3-pentyl-7H-purine-2,6-dione (PubChem CID 46215799) has the molecular formula C10H13ClN4O2 and a molecular weight of 256.69 g/mol. Its IUPAC name is 8-chloro-3-pentyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-3-pentyl-7H-purine-2,6-dione
PubChem CID46215799
Molecular FormulaC10H13ClN4O2
Molecular Weight256.69 g/mol
Exact Mass256.07
IUPAC Name8-chloro-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C10H13ClN4O2/c1-2-3-4-5-15-7-6(12-9(11)13-7)8(16)14-10(15)17/h2-5H2,1H3,(H,12,13)(H,14,16,17)
InChIKeyCGAMDQCXAAOFSR-UHFFFAOYSA-N
XLogP1.26
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-chloro-3-pentyl-7H-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

Theophylline
CID 2153
Theobromine
CID 5429
Xanthine
CID 1188
Paraxanthine
CID 4687
1-Methylxanthine
CID 80220
Enprofylline
CID 1676
3-Isobutyl-1-methylxanthine
CID 3758
Pentifylline
CID 70569
3-Methylxanthine
CID 70639
Dpcpx
CID 1329
8-Chlorotheophylline
CID 10661
Bromotheophylline
CID 11808

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-pentyl-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-3-pentyl-7H-purine-2,6-dione (CID 46215799) is 8-chloro-3-pentyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-3-pentyl-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-3-pentyl-7H-purine-2,6-dione is CCCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 8-chloro-3-pentyl-7H-purine-2,6-dione?
The InChIKey is CGAMDQCXAAOFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O2/c1-2-3-4-5-15-7-6(12-9(11)13-7)8(16)14-10(15)17/h2-5H2,1H3,(H,12,13)(H,14,16,17).
What are the key properties of 8-chloro-3-pentyl-7H-purine-2,6-dione?
8-chloro-3-pentyl-7H-purine-2,6-dione has a molecular weight of 256.69 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-pentyl-7H-purine-2,6-dione is sourced from PubChem (CID 46215799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).