8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione

C17H29N5O3 — CID 7137206

IUPAC8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione
SMILESCCCN(CCC)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOCC
InChIInChI=1S/C17H29N5O3/c1-5-8-21(9-6-2)12-13-18-15-14(22(13)10-11-25-7-3)16(23)19-17(24)20(15)4/h5-12H2,1-4H3,(H,19,23,24)
InChIKeyCAAGQRBOXSHWNA-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.08
Rot. Bonds10

About 8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione

8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione (PubChem CID 7137206) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione
PubChem CID7137206
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Name8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione
SMILESCCCN(CCC)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOCC
InChIInChI=1S/C17H29N5O3/c1-5-8-21(9-6-2)12-13-18-15-14(22(13)10-11-25-7-3)16(23)19-17(24)20(15)4/h5-12H2,1-4H3,(H,19,23,24)
InChIKeyCAAGQRBOXSHWNA-UHFFFAOYSA-N
XLogP1.08
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-[(dipropylamino)methyl]-7-ethyl-3-methylpurine-2,6-dione
CID 7137080
7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione
CID 650364
ethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate
CID 7137268
7-[(2-chloro-6-fluorophenyl)methyl]-8-[(dipropylamino)methyl]-3-methylpurine-2,6-dione
CID 7137168
methyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate
CID 7137212
8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 3392963
8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione
CID 66491448
7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione
CID 66485634
8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione
CID 3097485
3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione
CID 123864477
8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4974402
3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione
CID 3920803

Frequently Asked Questions

What is the IUPAC name of 8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione (CID 7137206) is 8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione is CCCN(CCC)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOCC.
What is the InChIKey of 8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione?
The InChIKey is CAAGQRBOXSHWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3/c1-5-8-21(9-6-2)12-13-18-15-14(22(13)10-11-25-7-3)16(23)19-17(24)20(15)4/h5-12H2,1-4H3,(H,19,23,24).
What are the key properties of 8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione?
8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione has a molecular weight of 351.45 g/mol, XLogP of 1.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 7137206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).