1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione

C18H28N4O7 — CID 560178

IUPAC1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC2COCCOCCOCCOCCO2)n(C)c1=O
InChIInChI=1S/C18H28N4O7/c1-20-16-15(17(23)21(2)18(20)24)22(13-19-16)11-14-12-28-8-7-26-4-3-25-5-6-27-9-10-29-14/h13-14H,3-12H2,1-2H3
InChIKeyIHSDPGJTRMOJRT-UHFFFAOYSA-N
MW412.44 g/mol
LogP-1.10
Rot. Bonds2

About 1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione

1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione (PubChem CID 560178) has the molecular formula C18H28N4O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is 1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione
PubChem CID560178
Molecular FormulaC18H28N4O7
Molecular Weight412.44 g/mol
Exact Mass412.20
IUPAC Name1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC2COCCOCCOCCOCCO2)n(C)c1=O
InChIInChI=1S/C18H28N4O7/c1-20-16-15(17(23)21(2)18(20)24)22(13-19-16)11-14-12-28-8-7-26-4-3-25-5-6-27-9-10-29-14/h13-14H,3-12H2,1-2H3
InChIKeyIHSDPGJTRMOJRT-UHFFFAOYSA-N
XLogP-1.10
TPSA107.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-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-(oxan-2-ylmethyl)purine-2,6-dione
CID 18775675
1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione
CID 3061950
acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 139072099
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
9-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)-1H-purin-6-one
CID 135703336
1,3-dimethyl-7-[[(2R,4S)-2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-4-yl]methyl]purine-2,6-dione
CID 92513753
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 939665
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 90554799
1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione
CID 129249496
1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione
CID 6933227

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione (CID 560178) is 1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione is Cn1c(=O)c2c(ncn2CC2COCCOCCOCCOCCO2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione?
The InChIKey is IHSDPGJTRMOJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O7/c1-20-16-15(17(23)21(2)18(20)24)22(13-19-16)11-14-12-28-8-7-26-4-3-25-5-6-27-9-10-29-14/h13-14H,3-12H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione?
1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione has a molecular weight of 412.44 g/mol, XLogP of -1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 560178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).