2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C22H29N5O6 — CID 55393865

IUPAC2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1[nH]c(C)c(C(=O)OCC)c1C)n2CC
InChIInChI=1S/C22H29N5O6/c1-6-9-10-27-18-17(19(28)25-22(27)31)26(7-2)14(24-18)11-33-21(30)16-12(4)15(13(5)23-16)20(29)32-8-3/h23H,6-11H2,1-5H3,(H,25,28,31)
InChIKeyIKODVLKZAVTELN-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.18
Rot. Bonds9

About 2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 55393865) has the molecular formula C22H29N5O6 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID55393865
Molecular FormulaC22H29N5O6
Molecular Weight459.50 g/mol
Exact Mass459.21
IUPAC Name2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1[nH]c(C)c(C(=O)OCC)c1C)n2CC
InChIInChI=1S/C22H29N5O6/c1-6-9-10-27-18-17(19(28)25-22(27)31)26(7-2)14(24-18)11-33-21(30)16-12(4)15(13(5)23-16)20(29)32-8-3/h23H,6-11H2,1-5H3,(H,25,28,31)
InChIKeyIKODVLKZAVTELN-UHFFFAOYSA-N
XLogP2.18
TPSA141.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-methyl-6-nitrobenzoate
CID 55459593
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 46827713
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methylthiophene-2-carboxylate
CID 7503940
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
CID 7503927
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55401912
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
CID 55402728
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate
CID 46606539
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 7506606
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55398007

Frequently Asked Questions

What is the IUPAC name of 2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 55393865) is 2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1[nH]c(C)c(C(=O)OCC)c1C)n2CC.
What is the InChIKey of 2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is IKODVLKZAVTELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O6/c1-6-9-10-27-18-17(19(28)25-22(27)31)26(7-2)14(24-18)11-33-21(30)16-12(4)15(13(5)23-16)20(29)32-8-3/h23H,6-11H2,1-5H3,(H,25,28,31).
What are the key properties of 2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 459.50 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 55393865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).