1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione

C17H27N5O3 — CID 4653534

IUPAC1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione
SMILESCC(C)CCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H27N5O3/c1-12(2)5-6-22-13(11-21-7-9-25-10-8-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3
InChIKeyRWDUJGFYBUYWIE-UHFFFAOYSA-N
MW349.44 g/mol
LogP0.31
Rot. Bonds5

About 1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione

1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione (PubChem CID 4653534) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione
PubChem CID4653534
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione
SMILESCC(C)CCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H27N5O3/c1-12(2)5-6-22-13(11-21-7-9-25-10-8-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3
InChIKeyRWDUJGFYBUYWIE-UHFFFAOYSA-N
XLogP0.31
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione (CID 4653534) is 1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione is CC(C)CCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The InChIKey is RWDUJGFYBUYWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-12(2)5-6-22-13(11-21-7-9-25-10-8-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3.
What are the key properties of 1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione?
1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione has a molecular weight of 349.44 g/mol, XLogP of 0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 4653534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).