3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione

C17H27N5O3 — CID 95584239

IUPAC3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione
SMILESCN(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)C[C@H]1CCCCO1
InChIInChI=1S/C17H27N5O3/c1-19(11-13-7-4-5-10-25-13)8-6-9-22-16(23)14-15(18-12-20(14)2)21(3)17(22)24/h12-13H,4-11H2,1-3H3/t13-/m1/s1
InChIKeyCONVTQRVZWESNU-CYBMUJFWSA-N
MW349.44 g/mol
LogP0.32
Rot. Bonds6

About 3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione

3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione (PubChem CID 95584239) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione
PubChem CID95584239
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione
SMILESCN(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)C[C@H]1CCCCO1
InChIInChI=1S/C17H27N5O3/c1-19(11-13-7-4-5-10-25-13)8-6-9-22-16(23)14-15(18-12-20(14)2)21(3)17(22)24/h12-13H,4-11H2,1-3H3/t13-/m1/s1
InChIKeyCONVTQRVZWESNU-CYBMUJFWSA-N
XLogP0.32
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione with MolForge

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Related Compounds

1-[3-[(2-hydroxycyclopentyl)methyl-methylamino]propyl]-3,7-dimethylpurine-2,6-dione
CID 109398346
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
CID 19098209
3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione
CID 15885496
2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide
CID 43052600
1-[3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]propyl]-3,7-dimethylpurine-2,6-dione
CID 95904328
3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione
CID 86911040
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
3,7-dimethyl-1-[3-(2-methylpiperidin-1-yl)propyl]purine-2,6-dione
CID 56810324
3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione
CID 121279345
1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione
CID 18775675
1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione
CID 78821497

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione (CID 95584239) is 3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione is CN(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)C[C@H]1CCCCO1.
What is the InChIKey of 3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione?
The InChIKey is CONVTQRVZWESNU-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-19(11-13-7-4-5-10-25-13)8-6-9-22-16(23)14-15(18-12-20(14)2)21(3)17(22)24/h12-13H,4-11H2,1-3H3/t13-/m1/s1.
What are the key properties of 3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione?
3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione has a molecular weight of 349.44 g/mol, XLogP of 0.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione is sourced from PubChem (CID 95584239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).