1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione

C16H27N5O2 — CID 71083227

IUPAC1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione
SMILESCCc1nc2c([nH]1)c(=O)n(CCCC[C@@H](C)N(C)C)c(=O)n2C
InChIInChI=1S/C16H27N5O2/c1-6-12-17-13-14(18-12)20(5)16(23)21(15(13)22)10-8-7-9-11(2)19(3)4/h11H,6-10H2,1-5H3,(H,17,18)/t11-/m1/s1
InChIKeyQAABXMXOKNBZQP-LLVKDONJSA-N
MW321.43 g/mol
LogP1.11
Rot. Bonds7

About 1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione

1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione (PubChem CID 71083227) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione
PubChem CID71083227
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione
SMILESCCc1nc2c([nH]1)c(=O)n(CCCC[C@@H](C)N(C)C)c(=O)n2C
InChIInChI=1S/C16H27N5O2/c1-6-12-17-13-14(18-12)20(5)16(23)21(15(13)22)10-8-7-9-11(2)19(3)4/h11H,6-10H2,1-5H3,(H,17,18)/t11-/m1/s1
InChIKeyQAABXMXOKNBZQP-LLVKDONJSA-N
XLogP1.11
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione (CID 71083227) is 1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione is CCc1nc2c([nH]1)c(=O)n(CCCC[C@@H](C)N(C)C)c(=O)n2C.
What is the InChIKey of 1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione?
The InChIKey is QAABXMXOKNBZQP-LLVKDONJSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-6-12-17-13-14(18-12)20(5)16(23)21(15(13)22)10-8-7-9-11(2)19(3)4/h11H,6-10H2,1-5H3,(H,17,18)/t11-/m1/s1.
What are the key properties of 1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione?
1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione has a molecular weight of 321.43 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 71083227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).