8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione

C18H31N5O2 — CID 3097485

IUPAC8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione
SMILESCCCCCN(CCCCC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CC
InChIInChI=1S/C18H31N5O2/c1-5-8-10-12-22(13-11-9-6-2)17-19-15-14(23(17)7-3)16(24)20-18(25)21(15)4/h5-13H2,1-4H3,(H,20,24,25)
InChIKeyDUUXWOMDRYVEJJ-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.63
Rot. Bonds10

About 8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione

8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione (PubChem CID 3097485) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione
PubChem CID3097485
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione
SMILESCCCCCN(CCCCC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CC
InChIInChI=1S/C18H31N5O2/c1-5-8-10-12-22(13-11-9-6-2)17-19-15-14(23(17)7-3)16(24)20-18(25)21(15)4/h5-13H2,1-4H3,(H,20,24,25)
InChIKeyDUUXWOMDRYVEJJ-UHFFFAOYSA-N
XLogP2.63
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.63
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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Related Compounds

8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione
CID 3097484
8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione
CID 3620637
8-[(dipropylamino)methyl]-7-ethyl-3-methylpurine-2,6-dione
CID 7137080
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione
CID 71962088
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione
CID 3761570
7-butyl-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione
CID 663235

Frequently Asked Questions

What is the IUPAC name of 8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione (CID 3097485) is 8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione is CCCCCN(CCCCC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CC.
What is the InChIKey of 8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione?
The InChIKey is DUUXWOMDRYVEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-5-8-10-12-22(13-11-9-6-2)17-19-15-14(23(17)7-3)16(24)20-18(25)21(15)4/h5-13H2,1-4H3,(H,20,24,25).
What are the key properties of 8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione?
8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione has a molecular weight of 349.48 g/mol, XLogP of 2.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 3097485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).