2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]butyl acetate

C13H19N5O4 — CID 2802526

IUPAC2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]butyl acetate
SMILESCCC(COC(C)=O)Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H19N5O4/c1-5-8(6-22-7(2)19)14-12-15-9-10(16-12)17(3)13(21)18(4)11(9)20/h8H,5-6H2,1-4H3,(H2,14,15,16)
InChIKeyUJIBXGCMTPZSEL-UHFFFAOYSA-N
MW309.33 g/mol
LogP-0.29
Rot. Bonds5

About 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]butyl acetate

2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]butyl acetate (PubChem CID 2802526) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]butyl acetate.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]butyl acetate
PubChem CID2802526
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Name2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]butyl acetate
SMILESCCC(COC(C)=O)Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H19N5O4/c1-5-8(6-22-7(2)19)14-12-15-9-10(16-12)17(3)13(21)18(4)11(9)20/h8H,5-6H2,1-4H3,(H2,14,15,16)
InChIKeyUJIBXGCMTPZSEL-UHFFFAOYSA-N
XLogP-0.29
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]butyl acetate 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 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]butyl acetate?
The IUPAC name of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]butyl acetate (CID 2802526) is 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]butyl acetate.
What is the SMILES notation for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]butyl acetate?
The canonical SMILES for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]butyl acetate is CCC(COC(C)=O)Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]butyl acetate?
The InChIKey is UJIBXGCMTPZSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O4/c1-5-8(6-22-7(2)19)14-12-15-9-10(16-12)17(3)13(21)18(4)11(9)20/h8H,5-6H2,1-4H3,(H2,14,15,16).
What are the key properties of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]butyl acetate?
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]butyl acetate has a molecular weight of 309.33 g/mol, XLogP of -0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]butyl acetate is sourced from PubChem (CID 2802526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).