[1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-diethylazanium

C20H28N5O3+ — CID 74609733

IUPAC[1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-diethylazanium
SMILESCC[N+](CC)=C1N=C2C(C(=O)N(C)C(=O)N2C)N1CCCOc1ccccc1
InChIInChI=1S/C20H28N5O3/c1-5-24(6-2)19-21-17-16(18(26)23(4)20(27)22(17)3)25(19)13-10-14-28-15-11-8-7-9-12-15/h7-9,11-12,16H,5-6,10,13-14H2,1-4H3/q+1
InChIKeyHIDDSNZKXCIDCI-UHFFFAOYSA-N
MW386.48 g/mol
LogP1.47
Rot. Bonds7

About [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-diethylazanium

[1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-diethylazanium (PubChem CID 74609733) has the molecular formula C20H28N5O3+ and a molecular weight of 386.48 g/mol. Its IUPAC name is [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-diethylazanium.

Molecular Properties

Compound Name[1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-diethylazanium
PubChem CID74609733
Molecular FormulaC20H28N5O3+
Molecular Weight386.48 g/mol
Exact Mass386.22
IUPAC Name[1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-diethylazanium
SMILESCC[N+](CC)=C1N=C2C(C(=O)N(C)C(=O)N2C)N1CCCOc1ccccc1
InChIInChI=1S/C20H28N5O3/c1-5-24(6-2)19-21-17-16(18(26)23(4)20(27)22(17)3)25(19)13-10-14-28-15-11-8-7-9-12-15/h7-9,11-12,16H,5-6,10,13-14H2,1-4H3/q+1
InChIKeyHIDDSNZKXCIDCI-UHFFFAOYSA-N
XLogP1.47
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-diethylazanium?
The IUPAC name of [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-diethylazanium (CID 74609733) is [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-diethylazanium.
What is the SMILES notation for [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-diethylazanium?
The canonical SMILES for [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-diethylazanium is CC[N+](CC)=C1N=C2C(C(=O)N(C)C(=O)N2C)N1CCCOc1ccccc1.
What is the InChIKey of [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-diethylazanium?
The InChIKey is HIDDSNZKXCIDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N5O3/c1-5-24(6-2)19-21-17-16(18(26)23(4)20(27)22(17)3)25(19)13-10-14-28-15-11-8-7-9-12-15/h7-9,11-12,16H,5-6,10,13-14H2,1-4H3/q+1.
What are the key properties of [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-diethylazanium?
[1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-diethylazanium has a molecular weight of 386.48 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-diethylazanium is sourced from PubChem (CID 74609733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).