3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione

C15H23N5O2 — CID 694431

IUPAC3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCC(C)CCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H23N5O2/c1-10(2)6-9-20-11-12(18(3)15(22)17-13(11)21)16-14(20)19-7-4-5-8-19/h10H,4-9H2,1-3H3,(H,17,21,22)
InChIKeyCJHSQMBDTOUFKU-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.07
Rot. Bonds4

About 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione

3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione (PubChem CID 694431) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione
PubChem CID694431
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCC(C)CCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H23N5O2/c1-10(2)6-9-20-11-12(18(3)15(22)17-13(11)21)16-14(20)19-7-4-5-8-19/h10H,4-9H2,1-3H3,(H,17,21,22)
InChIKeyCJHSQMBDTOUFKU-UHFFFAOYSA-N
XLogP1.07
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione?
The IUPAC name of 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione (CID 694431) is 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione is CC(C)CCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione?
The InChIKey is CJHSQMBDTOUFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-10(2)6-9-20-11-12(18(3)15(22)17-13(11)21)16-14(20)19-7-4-5-8-19/h10H,4-9H2,1-3H3,(H,17,21,22).
What are the key properties of 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione?
3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione has a molecular weight of 305.38 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 694431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).