ethyl 4-(7-methyl-2,6-dioxo-3-propylpurin-1-yl)butanoate

C15H22N4O4 — CID 10019033

IUPACethyl 4-(7-methyl-2,6-dioxo-3-propylpurin-1-yl)butanoate
SMILESCCCn1c(=O)n(CCCC(=O)OCC)c(=O)c2c1ncn2C
InChIInChI=1S/C15H22N4O4/c1-4-8-18-13-12(17(3)10-16-13)14(21)19(15(18)22)9-6-7-11(20)23-5-2/h10H,4-9H2,1-3H3
InChIKeyWMQTXFIGONDPFP-UHFFFAOYSA-N
MW322.37 g/mol
LogP0.65
Rot. Bonds7

About ethyl 4-(7-methyl-2,6-dioxo-3-propylpurin-1-yl)butanoate

ethyl 4-(7-methyl-2,6-dioxo-3-propylpurin-1-yl)butanoate (PubChem CID 10019033) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is ethyl 4-(7-methyl-2,6-dioxo-3-propylpurin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(7-methyl-2,6-dioxo-3-propylpurin-1-yl)butanoate
PubChem CID10019033
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Nameethyl 4-(7-methyl-2,6-dioxo-3-propylpurin-1-yl)butanoate
SMILESCCCn1c(=O)n(CCCC(=O)OCC)c(=O)c2c1ncn2C
InChIInChI=1S/C15H22N4O4/c1-4-8-18-13-12(17(3)10-16-13)14(21)19(15(18)22)9-6-7-11(20)23-5-2/h10H,4-9H2,1-3H3
InChIKeyWMQTXFIGONDPFP-UHFFFAOYSA-N
XLogP0.65
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(7-methyl-2,6-dioxo-3-propylpurin-1-yl)butanoate 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 ethyl 4-(7-methyl-2,6-dioxo-3-propylpurin-1-yl)butanoate?
The IUPAC name of ethyl 4-(7-methyl-2,6-dioxo-3-propylpurin-1-yl)butanoate (CID 10019033) is ethyl 4-(7-methyl-2,6-dioxo-3-propylpurin-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(7-methyl-2,6-dioxo-3-propylpurin-1-yl)butanoate?
The canonical SMILES for ethyl 4-(7-methyl-2,6-dioxo-3-propylpurin-1-yl)butanoate is CCCn1c(=O)n(CCCC(=O)OCC)c(=O)c2c1ncn2C.
What is the InChIKey of ethyl 4-(7-methyl-2,6-dioxo-3-propylpurin-1-yl)butanoate?
The InChIKey is WMQTXFIGONDPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-4-8-18-13-12(17(3)10-16-13)14(21)19(15(18)22)9-6-7-11(20)23-5-2/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 4-(7-methyl-2,6-dioxo-3-propylpurin-1-yl)butanoate?
ethyl 4-(7-methyl-2,6-dioxo-3-propylpurin-1-yl)butanoate has a molecular weight of 322.37 g/mol, XLogP of 0.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-methyl-2,6-dioxo-3-propylpurin-1-yl)butanoate is sourced from PubChem (CID 10019033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).