8-(methylamino)-9-(3-methylbutyl)-3H-purine-2,6-dione

C11H17N5O2 — CID 69118107

IUPAC8-(methylamino)-9-(3-methylbutyl)-3H-purine-2,6-dione
SMILESCNc1nc2c(=O)[nH]c(=O)[nH]c2n1CCC(C)C
InChIInChI=1S/C11H17N5O2/c1-6(2)4-5-16-8-7(13-10(16)12-3)9(17)15-11(18)14-8/h6H,4-5H2,1-3H3,(H,12,13)(H2,14,15,17,18)
InChIKeyRWKOCNDJBXSZGA-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.50
Rot. Bonds4

About 8-(methylamino)-9-(3-methylbutyl)-3H-purine-2,6-dione

8-(methylamino)-9-(3-methylbutyl)-3H-purine-2,6-dione (PubChem CID 69118107) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 8-(methylamino)-9-(3-methylbutyl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name8-(methylamino)-9-(3-methylbutyl)-3H-purine-2,6-dione
PubChem CID69118107
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name8-(methylamino)-9-(3-methylbutyl)-3H-purine-2,6-dione
SMILESCNc1nc2c(=O)[nH]c(=O)[nH]c2n1CCC(C)C
InChIInChI=1S/C11H17N5O2/c1-6(2)4-5-16-8-7(13-10(16)12-3)9(17)15-11(18)14-8/h6H,4-5H2,1-3H3,(H,12,13)(H2,14,15,17,18)
InChIKeyRWKOCNDJBXSZGA-UHFFFAOYSA-N
XLogP0.50
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 8-(methylamino)-9-(3-methylbutyl)-3H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-9-(3-methylbutyl)-3H-purine-2,6-dione?
The IUPAC name of 8-(methylamino)-9-(3-methylbutyl)-3H-purine-2,6-dione (CID 69118107) is 8-(methylamino)-9-(3-methylbutyl)-3H-purine-2,6-dione.
What is the SMILES notation for 8-(methylamino)-9-(3-methylbutyl)-3H-purine-2,6-dione?
The canonical SMILES for 8-(methylamino)-9-(3-methylbutyl)-3H-purine-2,6-dione is CNc1nc2c(=O)[nH]c(=O)[nH]c2n1CCC(C)C.
What is the InChIKey of 8-(methylamino)-9-(3-methylbutyl)-3H-purine-2,6-dione?
The InChIKey is RWKOCNDJBXSZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-6(2)4-5-16-8-7(13-10(16)12-3)9(17)15-11(18)14-8/h6H,4-5H2,1-3H3,(H,12,13)(H2,14,15,17,18).
What are the key properties of 8-(methylamino)-9-(3-methylbutyl)-3H-purine-2,6-dione?
8-(methylamino)-9-(3-methylbutyl)-3H-purine-2,6-dione has a molecular weight of 251.29 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-9-(3-methylbutyl)-3H-purine-2,6-dione is sourced from PubChem (CID 69118107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).