1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione

C13H18N4O3 — CID 18775675

IUPAC1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC2CCCCO2)n(C)c1=O
InChIInChI=1S/C13H18N4O3/c1-15-11-10(12(18)16(2)13(15)19)17(8-14-11)7-9-5-3-4-6-20-9/h8-9H,3-7H2,1-2H3
InChIKeyQOAZYIGVAMBDKJ-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.00
Rot. Bonds2

About 1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione

1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione (PubChem CID 18775675) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione
PubChem CID18775675
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC2CCCCO2)n(C)c1=O
InChIInChI=1S/C13H18N4O3/c1-15-11-10(12(18)16(2)13(15)19)17(8-14-11)7-9-5-3-4-6-20-9/h8-9H,3-7H2,1-2H3
InChIKeyQOAZYIGVAMBDKJ-UHFFFAOYSA-N
XLogP0.00
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,3-dimethyl-7-(oxan-2-ylmethyl)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

Related Compounds

1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione
CID 560178
1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione
CID 129249496
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 939665
acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 139072099
1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione
CID 3061950
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione
CID 121279396
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione
CID 167796880
3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione
CID 95584239
1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 936005

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione (CID 18775675) is 1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione is Cn1c(=O)c2c(ncn2CC2CCCCO2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione?
The InChIKey is QOAZYIGVAMBDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-15-11-10(12(18)16(2)13(15)19)17(8-14-11)7-9-5-3-4-6-20-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione?
1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione has a molecular weight of 278.31 g/mol, XLogP of 0.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 18775675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).