7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione

C23H28N6O3S — CID 41299976

IUPAC7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione
SMILESC[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3o2)C1
InChIInChI=1S/C23H28N6O3S/c1-14-11-15(2)13-28(12-14)21-25-19-18(20(30)26-22(31)27(19)3)29(21)9-6-10-33-23-24-16-7-4-5-8-17(16)32-23/h4-5,7-8,14-15H,6,9-13H2,1-3H3,(H,26,30,31)/t14-,15-/m0/s1
InChIKeyHXDSZICLZKNPEO-GJZGRUSLSA-N
MW468.58 g/mol
LogP3.23
Rot. Bonds6

About 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione

7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione (PubChem CID 41299976) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione
PubChem CID41299976
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione
SMILESC[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3o2)C1
InChIInChI=1S/C23H28N6O3S/c1-14-11-15(2)13-28(12-14)21-25-19-18(20(30)26-22(31)27(19)3)29(21)9-6-10-33-23-24-16-7-4-5-8-17(16)32-23/h4-5,7-8,14-15H,6,9-13H2,1-3H3,(H,26,30,31)/t14-,15-/m0/s1
InChIKeyHXDSZICLZKNPEO-GJZGRUSLSA-N
XLogP3.23
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione
CID 41106078
7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione
CID 25339931
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 25305633
7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione
CID 98378464
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperidin-1-yl)-3-methylpurine-2,6-dione
CID 3431973
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1394969
7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione
CID 4892268
8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 7023479
8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3157419
7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione
CID 40791731
8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione
CID 41106130
8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 4283087

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione (CID 41299976) is 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione is C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3o2)C1.
What is the InChIKey of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione?
The InChIKey is HXDSZICLZKNPEO-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-14-11-15(2)13-28(12-14)21-25-19-18(20(30)26-22(31)27(19)3)29(21)9-6-10-33-23-24-16-7-4-5-8-17(16)32-23/h4-5,7-8,14-15H,6,9-13H2,1-3H3,(H,26,30,31)/t14-,15-/m0/s1.
What are the key properties of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione?
7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione has a molecular weight of 468.58 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 41299976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).