8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione

C15H22ClN5O3 — CID 1102620

IUPAC8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2C[C@@H](O)CCl
InChIInChI=1S/C15H22ClN5O3/c1-19-12-11(13(23)18-15(19)24)21(9-10(22)8-16)14(17-12)20-6-4-2-3-5-7-20/h10,22H,2-9H2,1H3,(H,18,23,24)/t10-/m0/s1
InChIKeyXIEMLDLMLSWKFB-JTQLQIEISA-N
MW355.83 g/mol
LogP0.40
Rot. Bonds4

About 8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione

8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione (PubChem CID 1102620) has the molecular formula C15H22ClN5O3 and a molecular weight of 355.83 g/mol. Its IUPAC name is 8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione
PubChem CID1102620
Molecular FormulaC15H22ClN5O3
Molecular Weight355.83 g/mol
Exact Mass355.14
IUPAC Name8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2C[C@@H](O)CCl
InChIInChI=1S/C15H22ClN5O3/c1-19-12-11(13(23)18-15(19)24)21(9-10(22)8-16)14(17-12)20-6-4-2-3-5-7-20/h10,22H,2-9H2,1H3,(H,18,23,24)/t10-/m0/s1
InChIKeyXIEMLDLMLSWKFB-JTQLQIEISA-N
XLogP0.40
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-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

Related Compounds

7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 677803
7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 3117112
3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione
CID 44967650
7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 6491972
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 1048854
8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 982349
7-(2-hydroxy-2-phenylethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3159078
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3144895
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 99806377
7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 3104090
7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 40692587
8-(azepan-1-yl)-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione
CID 4304690

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione (CID 1102620) is 8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2C[C@@H](O)CCl.
What is the InChIKey of 8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The InChIKey is XIEMLDLMLSWKFB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22ClN5O3/c1-19-12-11(13(23)18-15(19)24)21(9-10(22)8-16)14(17-12)20-6-4-2-3-5-7-20/h10,22H,2-9H2,1H3,(H,18,23,24)/t10-/m0/s1.
What are the key properties of 8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione?
8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione has a molecular weight of 355.83 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 1102620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).