ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate

C18H23N5O5 — CID 16615225

IUPACethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(nc3n(CC4CCCO4)c(C)cn23)n(C)c1=O
InChIInChI=1S/C18H23N5O5/c1-4-27-13(24)10-23-16(25)14-15(20(3)18(23)26)19-17-21(11(2)8-22(14)17)9-12-6-5-7-28-12/h8,12H,4-7,9-10H2,1-3H3
InChIKeyMUWWIBSOZOVVNQ-UHFFFAOYSA-N
MW389.41 g/mol
LogP0.20
Rot. Bonds5

About ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate

ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate (PubChem CID 16615225) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate
PubChem CID16615225
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Nameethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(nc3n(CC4CCCO4)c(C)cn23)n(C)c1=O
InChIInChI=1S/C18H23N5O5/c1-4-27-13(24)10-23-16(25)14-15(20(3)18(23)26)19-17-21(11(2)8-22(14)17)9-12-6-5-7-28-12/h8,12H,4-7,9-10H2,1-3H3
InChIKeyMUWWIBSOZOVVNQ-UHFFFAOYSA-N
XLogP0.20
TPSA101.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]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 ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate?
The IUPAC name of ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate (CID 16615225) is ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate is CCOC(=O)Cn1c(=O)c2c(nc3n(CC4CCCO4)c(C)cn23)n(C)c1=O.
What is the InChIKey of ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate?
The InChIKey is MUWWIBSOZOVVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5/c1-4-27-13(24)10-23-16(25)14-15(20(3)18(23)26)19-17-21(11(2)8-22(14)17)9-12-6-5-7-28-12/h8,12H,4-7,9-10H2,1-3H3.
What are the key properties of ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate?
ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 389.41 g/mol, XLogP of 0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 16615225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).