1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione

C16H27N5O4 — CID 78821497

IUPAC1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCOCCN(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)CCOC
InChIInChI=1S/C16H27N5O4/c1-18-12-17-14-13(18)15(22)21(16(23)19(14)2)7-5-6-20(8-10-24-3)9-11-25-4/h12H,5-11H2,1-4H3
InChIKeyRWCPIEPLTZLCNY-UHFFFAOYSA-N
MW353.42 g/mol
LogP-0.58
Rot. Bonds10

About 1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione

1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 78821497) has the molecular formula C16H27N5O4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione
PubChem CID78821497
Molecular FormulaC16H27N5O4
Molecular Weight353.42 g/mol
Exact Mass353.21
IUPAC Name1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCOCCN(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)CCOC
InChIInChI=1S/C16H27N5O4/c1-18-12-17-14-13(18)15(22)21(16(23)19(14)2)7-5-6-20(8-10-24-3)9-11-25-4/h12H,5-11H2,1-4H3
InChIKeyRWCPIEPLTZLCNY-UHFFFAOYSA-N
XLogP-0.58
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione (CID 78821497) is 1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione is COCCN(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)CCOC.
What is the InChIKey of 1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is RWCPIEPLTZLCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O4/c1-18-12-17-14-13(18)15(22)21(16(23)19(14)2)7-5-6-20(8-10-24-3)9-11-25-4/h12H,5-11H2,1-4H3.
What are the key properties of 1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione?
1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 353.42 g/mol, XLogP of -0.58, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 78821497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).