1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione

C20H33N5O3 — CID 4310898

IUPAC1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione
SMILESCCCCCCCCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H33N5O3/c1-4-5-6-7-8-9-10-25-16(15-24-11-13-28-14-12-24)21-18-17(25)19(26)23(3)20(27)22(18)2/h4-15H2,1-3H3
InChIKeyYDCAFHPAHXVHQE-UHFFFAOYSA-N
MW391.52 g/mol
LogP1.63
Rot. Bonds9

About 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione

1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione (PubChem CID 4310898) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione
PubChem CID4310898
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione
SMILESCCCCCCCCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H33N5O3/c1-4-5-6-7-8-9-10-25-16(15-24-11-13-28-14-12-24)21-18-17(25)19(26)23(3)20(27)22(18)2/h4-15H2,1-3H3
InChIKeyYDCAFHPAHXVHQE-UHFFFAOYSA-N
XLogP1.63
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione (CID 4310898) is 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione is CCCCCCCCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione?
The InChIKey is YDCAFHPAHXVHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-4-5-6-7-8-9-10-25-16(15-24-11-13-28-14-12-24)21-18-17(25)19(26)23(3)20(27)22(18)2/h4-15H2,1-3H3.
What are the key properties of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione?
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione has a molecular weight of 391.52 g/mol, XLogP of 1.63, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione is sourced from PubChem (CID 4310898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).