diethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium

C24H34N5O7+ — CID 4557040

IUPACdiethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium
SMILESCC[NH+](CC)CCn1cnc2c1c(=O)n(CCOC(=O)c1cc(OC)c(OC)c(OC)c1)c(=O)n2C
InChIInChI=1S/C24H33N5O7/c1-7-27(8-2)9-10-28-15-25-21-19(28)22(30)29(24(32)26(21)3)11-12-36-23(31)16-13-17(33-4)20(35-6)18(14-16)34-5/h13-15H,7-12H2,1-6H3/p+1
InChIKeyZLKYOSBAIHGQGN-UHFFFAOYSA-O
MW504.56 g/mol
LogP-0.30
Rot. Bonds12

About diethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium

diethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium (PubChem CID 4557040) has the molecular formula C24H34N5O7+ and a molecular weight of 504.56 g/mol. Its IUPAC name is diethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium
PubChem CID4557040
Molecular FormulaC24H34N5O7+
Molecular Weight504.56 g/mol
Exact Mass504.25
IUPAC Namediethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium
SMILESCC[NH+](CC)CCn1cnc2c1c(=O)n(CCOC(=O)c1cc(OC)c(OC)c(OC)c1)c(=O)n2C
InChIInChI=1S/C24H33N5O7/c1-7-27(8-2)9-10-28-15-25-21-19(28)22(30)29(24(32)26(21)3)11-12-36-23(31)16-13-17(33-4)20(35-6)18(14-16)34-5/h13-15H,7-12H2,1-6H3/p+1
InChIKeyZLKYOSBAIHGQGN-UHFFFAOYSA-O
XLogP-0.30
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze diethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium with MolForge

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Related Compounds

2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate
CID 23605475
2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride
CID 52993646
diethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium chloride
CID 20291
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate
CID 110176709
2-[8-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate chloride
CID 44655614
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide
CID 3054253
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
2-[8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate
CID 989411
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate
CID 55356166
2-[8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate
CID 4026227
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium?
The IUPAC name of diethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium (CID 4557040) is diethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium?
The canonical SMILES for diethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium is CC[NH+](CC)CCn1cnc2c1c(=O)n(CCOC(=O)c1cc(OC)c(OC)c(OC)c1)c(=O)n2C.
What is the InChIKey of diethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium?
The InChIKey is ZLKYOSBAIHGQGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H33N5O7/c1-7-27(8-2)9-10-28-15-25-21-19(28)22(30)29(24(32)26(21)3)11-12-36-23(31)16-13-17(33-4)20(35-6)18(14-16)34-5/h13-15H,7-12H2,1-6H3/p+1.
What are the key properties of diethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium?
diethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium has a molecular weight of 504.56 g/mol, XLogP of -0.30, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium is sourced from PubChem (CID 4557040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).