7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione

C19H24ClN5O5 — CID 4035680

IUPAC7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
SMILESCOCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN5O5/c1-24-16-15(17(27)23-19(24)28)25(18(22-16)21-8-3-9-29-2)10-13(26)11-30-14-6-4-12(20)5-7-14/h4-7,13,26H,3,8-11H2,1-2H3,(H,21,22)(H,23,27,28)
InChIKeyKHXVMMTWQMOXMV-UHFFFAOYSA-N
MW437.88 g/mol
LogP0.96
Rot. Bonds10

About 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione

7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione (PubChem CID 4035680) has the molecular formula C19H24ClN5O5 and a molecular weight of 437.88 g/mol. Its IUPAC name is 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
PubChem CID4035680
Molecular FormulaC19H24ClN5O5
Molecular Weight437.88 g/mol
Exact Mass437.15
IUPAC Name7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
SMILESCOCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN5O5/c1-24-16-15(17(27)23-19(24)28)25(18(22-16)21-8-3-9-29-2)10-13(26)11-30-14-6-4-12(20)5-7-14/h4-7,13,26H,3,8-11H2,1-2H3,(H,21,22)(H,23,27,28)
InChIKeyKHXVMMTWQMOXMV-UHFFFAOYSA-N
XLogP0.96
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione (CID 4035680) is 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione is COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
The InChIKey is KHXVMMTWQMOXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O5/c1-24-16-15(17(27)23-19(24)28)25(18(22-16)21-8-3-9-29-2)10-13(26)11-30-14-6-4-12(20)5-7-14/h4-7,13,26H,3,8-11H2,1-2H3,(H,21,22)(H,23,27,28).
What are the key properties of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione has a molecular weight of 437.88 g/mol, XLogP of 0.96, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 4035680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).