(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C18H16N6O5 — CID 16525661

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)OCc2nnc(-c3ccccc3)o2)n(C)c1=O
InChIInChI=1S/C18H16N6O5/c1-22-15-14(17(26)23(2)18(22)27)24(10-19-15)8-13(25)28-9-12-20-21-16(29-12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyUVJNLDZBWJEIOD-UHFFFAOYSA-N
MW396.36 g/mol
LogP0.23
Rot. Bonds5

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 16525661) has the molecular formula C18H16N6O5 and a molecular weight of 396.36 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID16525661
Molecular FormulaC18H16N6O5
Molecular Weight396.36 g/mol
Exact Mass396.12
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)OCc2nnc(-c3ccccc3)o2)n(C)c1=O
InChIInChI=1S/C18H16N6O5/c1-22-15-14(17(26)23(2)18(22)27)24(10-19-15)8-13(25)28-9-12-20-21-16(29-12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyUVJNLDZBWJEIOD-UHFFFAOYSA-N
XLogP0.23
TPSA127.04 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.36
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-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

Related Compounds

Diisobutylaminobenzoyloxypropyl Theophylline
CID 11971452
3-Butyl-7-cyclopentyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione
CID 2998198
Benzoic acid, 4-(6,9-dihydro-9-methyl-5-oxo-6-propyl-5H-1,2,4-triazolo(3,4-i)purin-3-yl)-, methyl ester
CID 3077744
7-Butyl-1,3-dimethyl-8-(5-phenyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-3,7-dihydro-purine-2,6-dione
CID 653305
4-(3,7-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-purin-1-ylmethyl)-benzoic acid methyl ester
CID 10782487
(1,3-Dimethyl-2,6-dioxopurin-7-yl)methyl 3-(morpholin-4-ylmethyl)benzoate
CID 14537332
1-(4-Benzylpiperazin-1-yl)-3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propan-2-yl benzoate
CID 209534
1-Piperazinecarboxylic acid, 4-(2-benzoyloxy-3-(1,3-dimethyl-7-xanthinyl)propyl)-, ethylester
CID 209538
Theophylline, 7-(2-benzoyloxy-3-(4-phenethyl-1-piperazinyl)propyl)-
CID 209686
8-(Dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione
CID 132274385
(1,3-Dimethyl-2,6-dioxopurin-7-yl)methyl 3-(imidazol-1-ylmethyl)benzoate
CID 14537334
7-(2-(4-(5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)piperidin-1-yl)-2-oxoethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 45540963

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 16525661) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is Cn1c(=O)c2c(ncn2CC(=O)OCc2nnc(-c3ccccc3)o2)n(C)c1=O.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is UVJNLDZBWJEIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O5/c1-22-15-14(17(26)23(2)18(22)27)24(10-19-15)8-13(25)28-9-12-20-21-16(29-12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 396.36 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 16525661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).