3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione

C25H42N4O3 — CID 19098209

IUPAC3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCCCCCCCCCCCCCCC1CO1)c(=O)n2C
InChIInChI=1S/C25H42N4O3/c1-27-20-26-23-22(27)24(30)29(25(31)28(23)2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-19-32-21/h20-21H,3-19H2,1-2H3
InChIKeyNFYBLIRTMJKAMV-UHFFFAOYSA-N
MW446.64 g/mol
LogP4.68
Rot. Bonds17

About 3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione

3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione (PubChem CID 19098209) has the molecular formula C25H42N4O3 and a molecular weight of 446.64 g/mol. Its IUPAC name is 3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
PubChem CID19098209
Molecular FormulaC25H42N4O3
Molecular Weight446.64 g/mol
Exact Mass446.33
IUPAC Name3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCCCCCCCCCCCCCCC1CO1)c(=O)n2C
InChIInChI=1S/C25H42N4O3/c1-27-20-26-23-22(27)24(30)29(25(31)28(23)2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-19-32-21/h20-21H,3-19H2,1-2H3
InChIKeyNFYBLIRTMJKAMV-UHFFFAOYSA-N
XLogP4.68
TPSA74.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione (CID 19098209) is 3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione is Cn1cnc2c1c(=O)n(CCCCCCCCCCCCCCCCC1CO1)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione?
The InChIKey is NFYBLIRTMJKAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O3/c1-27-20-26-23-22(27)24(30)29(25(31)28(23)2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-19-32-21/h20-21H,3-19H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione?
3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione has a molecular weight of 446.64 g/mol, XLogP of 4.68, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione is sourced from PubChem (CID 19098209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).